Uses of Class
ffx.potential.DualTopologyEnergy
Packages that use DualTopologyEnergy
Package
Description
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The openmm package contains utilities to construct and run Force Field X
potentials on the OpenMM platform, including system builders, custom forces,
alchemical fixed-charge forces, and integrators tailored to FFX simulations.
-
Uses of DualTopologyEnergy in ffx.potential
Methods in ffx.potential that return DualTopologyEnergyModifier and TypeMethodDescriptionstatic DualTopologyEnergy
DualTopologyEnergy.energyFactory
(MolecularAssembly molecularAssembly1, MolecularAssembly molecularAssembly2, UnivariateSwitchingFunction switchFunction) Static factory method to create a DualTopologyEnergy, possibly via FFX or OpenMM implementations.QuadTopologyEnergy.getDualTopA()
Returns the first component DualTopologyEnergy.QuadTopologyEnergy.getDualTopB()
Returns the second component DualTopologyEnergy.Constructors in ffx.potential with parameters of type DualTopologyEnergyModifierConstructorDescriptionQuadTopologyEnergy
(DualTopologyEnergy dualTopologyA, DualTopologyEnergy dualTopologyB) General structure: first layer will be the "A/B" layer, consisting of the two dual topologies.QuadTopologyEnergy
(DualTopologyEnergy dualTopologyA, DualTopologyEnergy dualTopologyB, List<Integer> uniqueAList, List<Integer> uniqueBList) General structure: first layer will be the "A/B" layer, consisting of the two dual topologies. -
Uses of DualTopologyEnergy in ffx.potential.openmm
Subclasses of DualTopologyEnergy in ffx.potential.openmm