Package ffx.potential.openmm

Class FixedChargeGBForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.CustomGBForce

ffx.potential.openmm.FixedChargeGBForce

public class FixedChargeGBForce
extends CustomGBForce

FixedChargeGBForce.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
FixedChargeGBForce(OpenMMEnergy openMMEnergy)	FixedChargeGBForce constructor.

Method Summary

Modifier and Type	Method	Description
static Force	constructForce(OpenMMEnergy openMMEnergy)	Construct a GB force.
void	updateForce(Atom[] atoms, OpenMMEnergy openMMEnergy)	Update the GB force.

Methods inherited from class ffx.openmm.CustomGBForce

addComputedValue, addEnergyTerm, addGlobalParameter, addParticle, addPerParticleParameter, destroy, setCutoffDistance, 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

FixedChargeGBForce

public FixedChargeGBForce(OpenMMEnergy openMMEnergy)

FixedChargeGBForce constructor.

Parameters:

openMMEnergy - OpenMM Energy that contains the GK instance.

Method Details

constructForce

public static Force constructForce(OpenMMEnergy openMMEnergy)

Construct a GB force.

Parameters:

openMMEnergy - OpenMM Energy that contains the GK instance.

Returns:

The GB force.

updateForce

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

Update the GB force.

Parameters:

atoms - The atoms to update.

openMMEnergy - OpenMM Energy that contains the GK instance.