OpenFE API Reference

openfe

Open source free energy calculation via molecular mechanics.

Modules

setup	Set up a free energy campaign by preparing an AlchemicalNetwork.
orchestration	Tools to execute and orchestrate the execution of protocol DAGs.
analysis	Analyse the results and outputs of a free energy campaign.
protocols	Descriptions and implementations of free energy calculation protocols.
storage	Storage of results, data, and artifacts from simulations.
utils	Utilities and tools for OpenFE.