Welcome to the OpenFE documentation!#
The OpenFE toolkit provides a free and open-source framework for alchemical free energy calculations. Using this toolkit you can plan, execute and analyse free energy calculations using a variety of methods.
Useful Links: OpenFE Website | Example Tutorial notebooks | Source Repository | Issues & Ideas
Curious about openfe? Start here and run the openfe showcase notebook in your browser.
Follow our installation guide to get openfe running on your machine!
Step-by-step examples showing how to use the OpenFE toolkit.
Explanations of key concept underlying the OpenFE toolkit.
How-to guides for common tasks.
Comprehensive details of both the openfe CLI and Python API.
Details of the specific Free Energy Protocols included in openfe.
A history of openfe releases.