The Open Free Energy library
Alchemical free energy calculations for the masses.
See our website for more information.
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.
Install
Dependencies can be installed via conda through:
conda env create -f environment.yml
The openfe library can be installed via:
python -m pip install --no-deps .
Authors
The OpenFE development team.
Acknowledgements
OpenFE is an Open Molecular Software Foundation hosted project.
