gufe - Grand Unified Free Energy

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.

Important note

This is pre-alpha work, it should not be considered ready for production and API changes are expected at any time without prior warning.

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.