Package ffx.potential.openmm

Class AmoebaVdwForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.VdwForce

ffx.potential.openmm.AmoebaVdwForce

public class AmoebaVdwForce
extends VdwForce

The Amoeba vdW Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AmoebaVdwForce(int topology, OpenMMDualTopologyEnergy openMMDualTopologyEnergy)	The Amoeba vdW Force constructor used for dual-topology simulations.
AmoebaVdwForce(OpenMMEnergy openMMEnergy)	The Amoeba vdW Force constructor.

Method Summary

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

Methods inherited from class ffx.openmm.amoeba.VdwForce

addParticle, addParticle, addParticleType, addTypePair, destroy, getAlchemicalMethod, getCutoff, getCutoffDistance, getEpsilonCombiningRule, getLambda, getNonbondedMethod, getNumParticles, getNumParticleTypes, getNumTypePairs, getParticleExclusions, getParticleParameters, getParticleTypeParameters, getPotentialFunction, getSigmaCombiningRule, getSoftcoreAlpha, getSoftcorePower, getTypePairParameters, getUseDispersionCorrection, getUseParticleTypes, setAlchemicalMethod, setCutoff, setCutoffDistance, setEpsilonCombiningRule, setLambdaName, setNonbondedMethod, setParticleExclusions, setParticleParameters, setParticleTypeParameters, setPotentialFunction, setSigmaCombiningRule, setSoftcoreAlpha, setSoftcorePower, setTypePairParameters, setUseDispersionCorrection, 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

AmoebaVdwForce

public AmoebaVdwForce(OpenMMEnergy openMMEnergy)

The Amoeba vdW Force constructor.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the vdW parameters.

AmoebaVdwForce

public AmoebaVdwForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

The Amoeba vdW Force constructor used for dual-topology simulations.

Parameters:

topology - The topology index for the dual topology system.

openMMDualTopologyEnergy - The OpenMM Energy instance that contains the vdW parameters.

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an AMOEBA vdW force.

Parameters:

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

Returns:

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

constructForce

public static Force constructForce(int topology,
 OpenMMDualTopologyEnergy openMMDualTopologyEnergy)

Convenience method to construct an AMOEBA vdW force for a dual-topology simulation.

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 vdW Force, or null if there are no vdW interactions.

updateForce

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

Update the vdW force.

Parameters:

atoms - The atoms to update.

openMMEnergy - The OpenMM Energy instance that contains the vdW parameters.

updateForce

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

Update the vdW force.

Parameters:

atoms - The atoms to update.

topology - The topology index for the dual topology system.

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