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(OpenMMEnergy openMMEnergy)

Method Summary

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

Methods inherited from class ffx.openmm.amoeba.MultipoleForce

addMultipole, destroy, setAEwald, setCovalentMap, setCutoffDistance, setEwaldErrorTolerance, setExtrapolationCoefficients, setMultipoleParameters, setMutualInducedMaxIterations, setMutualInducedTargetEpsilon, setNonbondedMethod, setPmeGridDimensions, setPolarizationType, 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

AmoebaMultipoleForce

public AmoebaMultipoleForce(OpenMMEnergy openMMEnergy)

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.

updateForce

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