OpenFE Documentation#
The OpenFE ecosystem is a free and open-source framework for planning, running, and analyzing alchemical free energy calculations.
Run a free energy calculation with our CLI tutorial.
Free Energy Protocols available in openfe.
FAQs and troubleshooting guide.
Useful Links: OpenFE Website | Example Notebooks Repo | Source Repo | Issue Board
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.
feflow: Protocols and tooling based on openmmtools/perses and OpenFE, including a nonequilibrium cycling protocol with support for protein mutations.