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 fitting
devtools/- Continuous integration and package utilities
Examples and data for using
torsionfit are in torsionfit_examples
- Chaya D. Stern
- John D. Chodera