Package ffx.potential.openmm

Class FixedChargeNonbondedForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.NonbondedForce

ffx.potential.openmm.FixedChargeNonbondedForce

public class FixedChargeNonbondedForce
extends NonbondedForce

Define a fixed charge non-bonded force.

Uses arithmetic mean to define sigma and geometric mean for epsilon.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
FixedChargeNonbondedForce(OpenMMEnergy openMMEnergy)

Method Summary

Modifier and Type	Method	Description
static Force	constructForce(OpenMMEnergy openMMEnergy)	Convenience method to construct an OpenMM Non-Bonded Force.
void	updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy)	Update an existing non-bonded force for the OpenMM System.

Methods inherited from class ffx.openmm.NonbondedForce

addParticle, createExceptionsFromBonds, destroy, getExceptionParameters, getNumExceptions, getParticleParameters, setCutoffDistance, setExceptionParameters, setNonbondedMethod, setParticleParameters, setPMEParameters, setSwitchingDistance, setUseDispersionCorrection, setUseSwitchingFunction, 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

FixedChargeNonbondedForce

public FixedChargeNonbondedForce(OpenMMEnergy openMMEnergy)

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Convenience method to construct an OpenMM Non-Bonded Force.

Parameters:

openMMEnergy - The OpenMM Energy instance that contains the Non-Bonded Force information.

Returns:

An OpenMM Non-Bonded Force, or null if there is no vdW information.

updateForce

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

Update an existing non-bonded force for the OpenMM System.

Parameters:

atoms - The Atom array.

openMMEnergy - The OpenMM Energy instance that contains the non-bonded force information.