Uses of Class
ffx.potential.nonbonded.ParticleMeshEwald
Package
Description
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
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Uses of ParticleMeshEwald in ffx.potential
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Uses of ParticleMeshEwald in ffx.potential.nonbonded
ModifierConstructorDescriptionGeneralizedKirkwood
(ForceField forceField, Atom[] atoms, ParticleMeshEwald particleMeshEwald, Crystal crystal, ParallelTeam parallelTeam, double gkCutoff) Constructor for GeneralizedKirkwood.ReciprocalSpace
(ParticleMeshEwald particleMeshEwald, Crystal crystal, ForceField forceField, Atom[] atoms, double aewald, ParallelTeam fftTeam, ParallelTeam parallelTeam) Reciprocal Space PME contribution. -
Uses of ParticleMeshEwald in ffx.potential.nonbonded.pme
Modifier and TypeMethodDescriptionint
PCGSolver.scfByPCG
(boolean print, long startTime, ParticleMeshEwald particleMeshEwald) ModifierConstructorDescriptionInitializationRegion
(ParticleMeshEwald particleMeshEwald, int maxThreads, ForceField forceField)