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

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

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

To install, run

conda install -c conda-forge gufe

The Open Free Energy development team.

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