Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
A toolkit for Bayesian torsion parameterization for molecular mechanics forcefields.
This software is licences under the MIT Licence, a permissive open source license.
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.
torsionfit will eventually be made conda installable. To install:
python setup.py install
dependencies are listed here
torsionfit/ - Package containing code for Bayesian torsion fittingdevtools/ - Continuous integration and package utilitiesExamples and data for using torsionfit are in torsionfit_examples
<chaya.stern@choderalab.org><john.chodera@choderalab.org>