openmm_rfe

Run relative free energy calculations on hybrid topologies with OpenMM.

Classes

RelativeHybridTopologyProtocolSettings	Configuration object for RelativeHybridTopologyProtocol
RelativeHybridTopologyProtocol	Relative free energy calculations with a hybrid topology in OpenMM.
RelativeHybridTopologyProtocolResult	Dict-like container for the output of a RelativeHybridTopologyProtocol
RelativeHybridTopologyProtocolUnit	Calculates the relative free energy of an alchemical ligand transformation.