Uses of Class
ffx.potential.nonbonded.GeneralizedKirkwood
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 GeneralizedKirkwood in ffx.potential
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Uses of GeneralizedKirkwood in ffx.potential.nonbonded
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Uses of GeneralizedKirkwood in ffx.potential.nonbonded.implicit
Modifier and TypeMethodDescriptionvoid
InitializationRegion.init
(GeneralizedKirkwood generalizedKirkwood, Atom[] atoms, boolean lambdaTerm, AtomicDoubleArray3D grad, AtomicDoubleArray3D torque, AtomicDoubleArray sharedBornGrad) -
Uses of GeneralizedKirkwood in ffx.potential.nonbonded.pme
Modifier and TypeMethodDescriptionvoid
DirectRegion.init
(Atom[] atoms, double[] polarizability, double[][][] globalMultipole, double[][] cartMultipolePhi, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters, double soluteDielectric, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR, double[][] directField, double[][] directFieldCR) void
InducedDipoleFieldReduceRegion.init
(Atom[] atoms, double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters, double soluteDielectric, double[][] cartesianDipolePhi, double[][] cartesianDipolePhiCR, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR) void
OPTRegion.init
(int currentOptOrder, Atom[] atoms, double[] polarizability, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] cartesianDipolePhi, double[][] cartesianDipolePhiCR, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters, double dielectric) void
SORRegion.init
(Atom[] atoms, double[] polarizability, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR, double[][] cartesianDipolePhi, double[][] cartesianDipolePhiCR, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, boolean generalizedKirkwoodTerm, GeneralizedKirkwood generalizedKirkwood, EwaldParameters ewaldParameters)