Alchemical factories

openmmtools.alchemy contains factories for generating alchemically-modified versions of OpenMM System objects for use in alchemical free energy calculations.

Absolute alchemical factories

Absolute alchical factories modify the System object to allow part of the system to be alchemically annihilated or decoupled. This is useful for computing free energies of transfer, solvation, or binding for small molecules.

AlchemicalFunction A function of alchemical variables.
AlchemicalState Represent an alchemical state.
AbsoluteAlchemicalFactory Factory of alchemically modified OpenMM Systems.

Relative alchemical factories

Coming soon!