Package ffx.potential.openmm

Class AmoebaGeneralizedKirkwoodForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.GeneralizedKirkwoodForce

ffx.potential.openmm.AmoebaGeneralizedKirkwoodForce

public class AmoebaGeneralizedKirkwoodForce
extends GeneralizedKirkwoodForce

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AmoebaGeneralizedKirkwoodForce(OpenMMEnergy openMMEnergy)

Method Summary

Modifier and Type	Method	Description
static Force	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an AMOEBA Generalized Kirkwood Force.
void	updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy)	Update the force.

Methods inherited from class ffx.openmm.amoeba.GeneralizedKirkwoodForce

addParticle, addParticle, destroy, getDescreenOffset, getDielectricOffset, getIncludeCavityTerm, getNumParticles, getParticleParameters, getProbeRadius, getSoluteDielectric, getSolventDielectric, getSurfaceAreaFactor, getTanhParameters, getTanhRescaling, setDescreenOffset, setDielectricOffset, setIncludeCavityTerm, setParticleParameters, setProbeRadius, setSoluteDielectric, setSolventDielectric, setSurfaceAreaFactor, setTanhParameters, setTanhRescaling, 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

AmoebaGeneralizedKirkwoodForce

public AmoebaGeneralizedKirkwoodForce(OpenMMEnergy openMMEnergy)

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an AMOEBA Generalized Kirkwood Force.

Parameters:

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

Returns:

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

updateForce

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

Update the force.

Parameters:

atoms - The atoms to update.

openMMEnergy - The OpenMM energy.