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gufe's Introduction

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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.

gufe's People

Contributors

richardjgowers avatar dwhswenson avatar dotsdl avatar ialibay avatar mikemhenry avatar yoshanuikabundi avatar riesben avatar hannahbaumann avatar lildojd avatar hmacdope avatar mattwthompson avatar

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