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 |
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AlchemicalState |
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AbsoluteAlchemicalFactory |
Relative alchemical factories¶
Coming soon!
