Welcome to the OpenFE documentation!#

Useful Links: OpenFE Website | Example Tutorial notebooks | Source Repository | Issues & Ideas

The OpenFE toolkit provides open-source frameworks for calculating alchemical free energies.

Installing OpenFE

New to OpenFE? Check out our installation guide to get it working on your machine!


Worked through examples of how to use the OpenFE toolkit.

User Guide

Learn about the underlying concepts of the OpenFE toolkit.

API Reference

Get details on the toolkit’s core methods and classes.


How-to guides on how to utilise the toolkit components.

Using the CLI

Reference guide on using the OpenFE CLI.

OpenFE Showcase

Tutorial notebook showing the sorts of things OpenFE can do.

Relative Free Energy Protocol

Documentation for OpenFE’s OpenMM-based Hybrid Topology Relative Free Energy Protocol.

Indices and tables#