Package ffx.potential.openmm

Class AmoebaGKCavitationForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.GKCavitationForce

ffx.potential.openmm.AmoebaGKCavitationForce

public class AmoebaGKCavitationForce
extends GKCavitationForce

AmoebaCavitationForce.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AmoebaGKCavitationForce(OpenMMEnergy openMMEnergy)	Constructor.

Method Summary

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

Methods inherited from class ffx.openmm.amoeba.GKCavitationForce

addParticle, destroy, setNonbondedMethod, setParticleParameters, updateParametersInContext

Methods inherited from class ffx.openmm.Force

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

Methods inherited from class java.lang.Object

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

Constructor Details

AmoebaGKCavitationForce

public AmoebaGKCavitationForce(OpenMMEnergy openMMEnergy)

Constructor.

Parameters:

openMMEnergy - OpenMM energy.

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an AMOEBA Cavitation Force.

Parameters:

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

Returns:

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

updateForce

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

Update the Cavitation force.

Parameters:

atoms - The atoms to update.

openMMEnergy - The OpenMM energy term.