Package ffx.potential.openmm

Class AmoebaMultipoleForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.MultipoleForce

ffx.potential.openmm.AmoebaMultipoleForce

public class AmoebaMultipoleForce
extends MultipoleForce

AmoebaMultipoleForce.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AmoebaMultipoleForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Construct an AMOEBA Multipole Force.
AmoebaMultipoleForce(OpenMMEnergy openMMEnergy)	Construct an AMOEBA Multipole Force.

Method Summary

Modifier and Type	Method	Description
static Force	constructForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Convenience method to construct an AMOEBA Multipole Force.
static Force	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an AMOEBA Multipole Force.
void	updateForce(Atom[] atoms, int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	Update the force parameters for the AMOEBA Multipole Force in a dual topology system.
void	updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy)	Update the force parameters for the AMOEBA Multipole Force.

Methods inherited from class ffx.openmm.amoeba.MultipoleForce

addMultipole, destroy, getAEwald, getCovalentMap, getCovalentMaps, getCutoffDistance, getElectrostaticPotential, getEwaldErrorTolerance, getExtrapolationCoefficients, getInducedDipoles, getLabFramePermanentDipoles, getMultipoleParameters, getMutualInducedMaxIterations, getMutualInducedTargetEpsilon, getNonbondedMethod, getNumMultipoles, getPmeBSplineOrder, getPmeGridDimensions, getPMEParameters, getPMEParametersInContext, getPolarizationType, getSystemMultipoleMoments, getTotalDipoles, setAEwald, setCovalentMap, setCutoffDistance, setEwaldErrorTolerance, setExtrapolationCoefficients, setMultipoleParameters, setMutualInducedMaxIterations, setMutualInducedTargetEpsilon, setNonbondedMethod, setPmeGridDimensions, setPMEParameters, setPolarizationType, updateParametersInContext, usesPeriodicBoundaryConditions

Methods inherited from class ffx.openmm.Force

getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

AmoebaMultipoleForce

public AmoebaMultipoleForce(OpenMMEnergy openMMEnergy)

Construct an AMOEBA Multipole Force.

Parameters:

openMMEnergy - The OpenMMEnergy instance that contains the multipole information.

AmoebaMultipoleForce

public AmoebaMultipoleForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Construct an AMOEBA Multipole Force.

Parameters:

topology - The topology index for the dual topology system.

openMMDualTopologyEnergy - The OpenMM Dual-Topology Energy instance that contains the multipole parameters.

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an AMOEBA Multipole Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the multipole information.

Returns:

An AMOEBA Multipole Force, or null if there are no multipole interactions.

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct an AMOEBA Multipole Force.

Parameters:

topology - The topology index for the dual topology system.

openMMDualTopologyEnergy - The OpenMM Dual-Topology Energy instance that contains the vdW information.

Returns:

An AMOEBA Multipole Force, or null if there are no multipole interactions.

updateForce

public void updateForce(Atom[] atoms,
 OpenMMEnergy openMMEnergy)

Update the force parameters for the AMOEBA Multipole Force.

Parameters:

atoms - The array of Atoms for which the force parameters are to be updated.

openMMEnergy - The OpenMMEnergy instance that contains the multipole information.

updateForce

public void updateForce(Atom[] atoms,
 int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Update the force parameters for the AMOEBA Multipole Force in a dual topology system.

Parameters:

atoms - The array of Atoms for which the force parameters are to be updated.

topology - The topology index for the dual topology system.

openMMDualTopologyEnergy - The OpenMM Dual-Topology Energy instance that contains the multipole parameters.