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Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
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torsionfit
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README.md

Torsionfit

Build Status

A toolkit for Bayesian torsion parameterization for molecular mechanics forcefields.

License

This software is licences under the MIT Licence, a permissive open source license.

Warning

Please beware that this code is currently experimental and under active development. If you are using this code, be aware that it is not guaranteed to provide the correct results, the documentation and testing is incomplete and the API can change without notice.

Installation

torsionfit will eventually be made conda installable. To install:

python setup.py install

dependencies are listed here

Manifest

  • torsionfit/ - Package containing code for Bayesian torsion fitting
  • devtools/ - Continuous integration and package utilities

Examples and data for using torsionfit are in torsionfit_examples

Authors

  • Chaya D. Stern <chaya.stern@choderalab.org>
  • John D. Chodera <john.chodera@choderalab.org>
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