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mpid_plugin's Introduction

OpenFF SMIRNOFF plugin for polarizability

Warning

This code is experimental and not suitable for production.

Dependencies

Installation

  • openff-interchange
    Because there are two parameter handlers in one collection, we use a slightly modified version of interchange until the new feature gets an official support. Reference
git clone [email protected]:wwilla7/openff-interchange.git
git checkout pol
cd openff-interchange
conda env -f devtools/conda-envs/dev_env.yaml
pip install -e .
  • MPID_Plugin
    Experimental codes
git clone [email protected]:wwilla7/MPID_plugin.git
cd MPID_plugin
pip install -e .
  • MPIDOpenMMPlugin
    Maybe switch to use AMOEBA Force for less dependencies.

Examples

  • example.py provides an example to use this plugin.
  • forcefield.xml is the output openff-style force field file.
  • system.xml is the OpenMM system created by openff-interchange

Copyright

MIT License

Copyright (c) 2023 Open Force Field Initiative

mpid_plugin's People

Contributors

wwilla7 avatar mattwthompson avatar

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