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
Install openfe
Follow our installation guide to get openfe running on your machine!
CLI
Documentation for openfe's simple command line interface.
Tutorials
Step-by-step examples showing how to use the OpenFE toolkit.
User Guide
Explanations of key concept underlying the OpenFE toolkit.
Cookbooks
How-to guides for common tasks.
Python API
Comprehensive details of the openfe Python API.
Protocols
Details of the specific Free Energy Protocols included in openfe.
Changelog
A history of openfe releases.