Uses of Enum Class
ffx.potential.nonbonded.pme.LambdaMode
Packages that use LambdaMode
Package
Description
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
The pme package implements polarization and permanent electrostatics using
Particle Mesh Ewald (PME).
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Uses of LambdaMode in ffx.potential.nonbonded
Methods in ffx.potential.nonbonded with parameters of type LambdaModeModifier and TypeMethodDescriptionvoidScfPredictor.run(LambdaMode lambdaMode) run.voidParticleMeshEwald.LambdaFactors.setFactors(int i, int k, LambdaMode mode) Overriden by the ESV version which updates with every softcore interaction.voidParticleMeshEwald.LambdaFactorsESV.setFactors(int i, int k, LambdaMode mode) -
Uses of LambdaMode in ffx.potential.nonbonded.pme
Methods in ffx.potential.nonbonded.pme that return LambdaModeModifier and TypeMethodDescriptionstatic LambdaModeReturns the enum constant of this class with the specified name.static LambdaMode[]LambdaMode.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 LambdaModeModifier and TypeMethodDescriptionvoidSCFPredictorParameters.aspcPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR) Always-stable predictor-corrector for the mutual induced dipoles.voidInducedDipoleFieldRegion.init(Atom[] atoms, Crystal crystal, boolean[] use, int[] molecule, double[] ipdamp, double[] thole, double[][][] coordinates, RealSpaceNeighborParameters realSpaceNeighborParameters, double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean reciprocalSpaceTerm, ReciprocalSpace reciprocalSpace, LambdaMode lambdaMode, EwaldParameters ewaldParameters, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, PMETimings pmeTimings) voidPermanentFieldRegion.init(Atom[] atoms, Crystal crystal, double[][][] coordinates, double[][][] globalMultipole, double[][][] inducedDipole, double[][][] inducedDipoleCR, int[][][] neighborLists, ScaleParameters scaleParameters, boolean[] use, int[] molecule, double[] ipdamp, double[] thole, int[][] ip11, int[][] mask12, int[][] mask13, int[][] mask14, LambdaMode lambdaMode, boolean reciprocalSpaceTerm, ReciprocalSpace reciprocalSpace, EwaldParameters ewaldParameters, PCGSolver pcgSolver, IntegerSchedule permanentSchedule, RealSpaceNeighborParameters realSpaceNeighborParameters, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR) voidRealSpaceEnergyRegion.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) voidSCFPredictorParameters.leastSquaresPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR) The least-squares predictor with induced dipole information from 8-10 previous steps reduces the number SCF iterations by ~50%.voidSCFPredictorParameters.polynomialPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR) Polynomial predictor for the mutual induced dipoles.voidSCFPredictorParameters.saveMutualInducedDipoles(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR) Save the current converged mutual induced dipoles.