Package ffx.potential.openmm

Class AmoebaWcaDispersionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.WcaDispersionForce

ffx.potential.openmm.AmoebaWcaDispersionForce

public class AmoebaWcaDispersionForce
extends WcaDispersionForce

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
AmoebaWcaDispersionForce(OpenMMEnergy openMMEnergy)	Create a new Amoeba WCA dispersion force.

Method Summary

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

Methods inherited from class ffx.openmm.amoeba.WcaDispersionForce

addParticle, destroy, setAwater, setDispoff, setEpsh, setEpso, setParticleParameters, setRminh, setRmino, setShctd, setSlevy, 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

AmoebaWcaDispersionForce

public AmoebaWcaDispersionForce(OpenMMEnergy openMMEnergy)

Create a new Amoeba WCA dispersion force.

Parameters:

openMMEnergy - The OpenMM energy term.

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an AMOEBA WCA Force.

Parameters:

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

Returns:

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

updateForce

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

Update the WCA force.

Parameters:

atoms - The atoms to update.

openMMEnergy - The OpenMM energy term.