Uses of Enum Class
ffx.potential.nonbonded.pme.Polarization
Package
Description
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
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Uses of Polarization in ffx.potential.nonbonded
Modifier and TypeFieldDescriptionParticleMeshEwald.polarization
Polarization modes include "direct", in which induced dipoles do not interact, and "mutual" that converges the self-consistent field to a tolerance specified by the "polar-eps" keyword.Modifier and TypeMethodDescriptionvoid
ParticleMeshEwald.setPolarization
(Polarization set) Setter for the fieldpolarization
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Uses of Polarization in ffx.potential.nonbonded.implicit
Modifier and TypeFieldDescriptionprotected final Polarization
GKEnergyRegion.polarization
Treatment of polarization.ModifierConstructorDescriptionGKEnergyRegion
(int nt, Polarization polarization, GeneralizedKirkwood.NonPolarModel nonPolarModel, double surfaceTension, double probe, double electric, double soluteDieletric, double solventDieletric, double gkc, boolean gkQI) -
Uses of Polarization in ffx.potential.nonbonded.pme
Modifier and TypeMethodDescriptionstatic Polarization
Returns the enum constant of this class with the specified name.static Polarization[]
Polarization.values()
Returns an array containing the constants of this enum class, in the order they are declared.Modifier and TypeMethodDescriptionvoid
RealSpaceEnergyRegion.init
(Atom[] atoms, Crystal crystal, ExtendedSystem extendedSystem, boolean esvTerm, double[][][] coordinates, MultipoleType.MultipoleFrameDefinition[] frame, int[][] axisAtom, double[][][] globalMultipole, double[][][] titrationMultipole, double[][][] tautomerMultipole, double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean[] use, int[] molecule, int[][] ip11, int[][] mask12, int[][] mask13, int[][] mask14, int[][] mask15, boolean[] isSoft, double[] ipdamp, double[] thole, RealSpaceNeighborParameters realSpaceNeighborParameters, boolean gradient, boolean lambdaTerm, boolean nnTerm, LambdaMode lambdaMode, Polarization polarization, EwaldParameters ewaldParameters, ScaleParameters scaleParameters, AlchemicalParameters alchemicalParameters, long[] realSpaceEnergyTime, AtomicDoubleArray3D grad, AtomicDoubleArray3D torque, AtomicDoubleArray3D lambdaGrad, AtomicDoubleArray3D lambdaTorque, SharedDouble shareddEdLambda, SharedDouble sharedd2EdLambda2) void
ReciprocalEnergyRegion.init
(Atom[] atoms, Crystal crystal, boolean gradient, boolean lambdaTerm, boolean esvTerm, boolean[] use, double[][][] globalMultipole, double[][][] globalFracMultipole, double[][][] titrationMultipole, double[][][] tautomerMultipole, double[][] cartMultipolePhi, double[][] fracMultipolePhi, Polarization polarization, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] cartesianDipolePhi, double[][] cartesianDipolePhiCR, double[][] fracInducedDipolePhi, double[][] fracInducedDipolePhiCR, ReciprocalSpace reciprocalSpace, AlchemicalParameters alchemicalParameters, ExtendedSystem extendedSystem, AtomicDoubleArray3D grad, AtomicDoubleArray3D torque, AtomicDoubleArray3D lambdaGrad, AtomicDoubleArray3D lambdaTorque, SharedDouble shareddEdLambda, SharedDouble sharedd2EdLambda2) ModifierConstructorDescriptionAlchemicalParameters
(ForceField forceField, boolean lambdaTerm, boolean nnTerm, Polarization polarization)