Torsionfit
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 fittingdevtools/
- 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>