Welcome to OpenFE’s documentation!#
The OpenFE toolkit provides a free and open-source framework for alchemical free energy calculations. Using this toolkit you can plan, execute, and analyze free energy calculations using a variety of methods.
Useful Links: OpenFE Website | Example Tutorial notebooks | Source Repository | Issues & Ideas
Follow our installation guide to get openfe running on your machine!
Get started with openfe's command line interface.
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 the openfe Python and CLI APIs.
Details of the specific Free Energy Protocols included in openfe.
A history of openfe releases.
Other OpenFE Ecosystem Projects:#
openfe is Open Free Energy’s user-facing software for performing alchemical free energy calculations. Below are other software projects the Open Free Energy team maintains, many of which are used by openfe itself.
konnektor: free energy network planning, modification, and analysis
kartograf: atom mappings focusing on 3D geometries
Lomap: planning perturbation networks for free energy calculations
cinnabar (formerly arsenic): plotting free energy calculation results
gufe : data structures and models underlying the OpenFE ecosystem
Community-Developed Projects:#
alchemiscale: high-throughput alchemical free energy execution, developed by Datryllic.