gufe

gufe is a toolkit for developers of software related to alchemical free energy calculations, containing data models and abstract base classes.

Looking to run a free energy calculation? You're probably looking for openfe

License

This library is made available under the MIT open source license.

API stability

Our 1.0 releases follow semantic versioning and we will make an effort to keep the 1.0 API stable.

Installation

To install, run

conda install -c conda-forge gufe

Authors

The Open Free Energy development team.

Acknowledgements

Open Free Energy is an Open Molecular Software Foundation hosted project.