Uses of Enum Class
ffx.potential.nonbonded.pme.Polarization
Packages that use Polarization
Package
Description
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
The implicit package implements implicit solvent models and related terms,
including Generalized Kirkwood (GK) electrostatics, surface area terms,
dispersion/cavitation contributions, and supporting parallel regions for
Born radii and field evaluation.
The pme package implements polarization and permanent electrostatics using
Particle Mesh Ewald (PME).
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Uses of Polarization in ffx.potential.nonbonded
Fields in ffx.potential.nonbonded declared as PolarizationModifier 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.Methods in ffx.potential.nonbonded that return PolarizationMethods in ffx.potential.nonbonded with parameters of type PolarizationModifier and TypeMethodDescriptionvoid
ParticleMeshEwald.setPolarization
(Polarization set) Setter for the fieldpolarization
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Uses of Polarization in ffx.potential.nonbonded.implicit
Fields in ffx.potential.nonbonded.implicit declared as PolarizationModifier and TypeFieldDescriptionprotected final Polarization
GKEnergyRegion.polarization
Treatment of polarization.Constructors in ffx.potential.nonbonded.implicit with parameters of type PolarizationModifierConstructorDescriptionGKEnergyRegion
(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
Methods in ffx.potential.nonbonded.pme that return PolarizationModifier 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.Methods in ffx.potential.nonbonded.pme with parameters of type PolarizationModifier 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) Constructors in ffx.potential.nonbonded.pme with parameters of type PolarizationModifierConstructorDescriptionAlchemicalParameters
(ForceField forceField, boolean lambdaTerm, boolean nnTerm, Polarization polarization)