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.

The Documentation serves as a rapid initiation, offering a brief overview of the software, including an introduction to the OpenFE Showcase and installation instructions. For a more in-depth understanding, the Tutorials illustrate the application of the package, while the User Guide describe the theoretical framework and structure of the package. The Cookbook supplies snippets of code for various minor tasks, and lastly, the API Reference provides a direct technical explanation of our code.

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

Try it out

New to OpenFE? Start here and try it from your browser

Installing OpenFE

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

Available Protocols

Documentation on available methods included in the openfe package

Details of Specific Protocols

Any notable changes in the package for each released version


Worked through examples of how to use the OpenFE toolkit

User Guide

Explanations of the underlying concepts behind the OpenFE toolkit

User Guide

How-to guides for toolkit components

API Reference

Technical details on the toolkit’s core methods and classes


Indices and tables#