Package ffx.openmm.amoeba

Class WcaDispersionForce

java.lang.Object

ffx.openmm.Force

ffx.openmm.amoeba.WcaDispersionForce

Direct Known Subclasses:

AmoebaWcaDispersionForce

public class WcaDispersionForce
extends Force

Weeks-Chandler-Andersen Dispersion Force.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
WcaDispersionForce()	Create a new Amoeba WCA dispersion force.

Method Summary

Modifier and Type	Method	Description
void	addParticle(double radius, double epsilon)	Add a particle to the force field term.
void	destroy()	Destroy the force.
void	setAwater(double awater)	Set the water density parameter.
void	setDispoff(double dispoff)	Set the dispersion offset.
void	setEpsh(double epsh)	Set the water hydrogen epsilon parameter.
void	setEpso(double epso)	Set the water oxygen epsilon parameter.
void	setParticleParameters(int index, double radius, double epsilon)	Set the parameters for a particle.
void	setRminh(double rminh)	Set the water hydrogen radius parameter.
void	setRmino(double rmino)	Set the water oxygen radius parameter.
void	setShctd(double shctd)	Set the overlap factor.
void	setSlevy(double slevy)	Set the Levy parameter.
void	updateParametersInContext(Context context)	Update the parameters in the context.

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

WcaDispersionForce

public WcaDispersionForce()

Create a new Amoeba WCA dispersion force.

Method Details

addParticle

public void addParticle(double radius,
 double epsilon)

Add a particle to the force field term.

Parameters:

radius - The radius of the particle.

epsilon - The well depth of the particle.

setParticleParameters

public void setParticleParameters(int index,
 double radius,
 double epsilon)

Set the parameters for a particle.

Parameters:

index - The index of the particle to set.

radius - The radius of the particle.

epsilon - The well depth of the particle.

setEpso

public void setEpso(double epso)

Set the water oxygen epsilon parameter.

Parameters:

epso - The water oxygen epsilon parameter.

setEpsh

public void setEpsh(double epsh)

Set the water hydrogen epsilon parameter.

Parameters:

epsh - The water hydrogen epsilon parameter.

setRmino

public void setRmino(double rmino)

Set the water oxygen radius parameter.

Parameters:

rmino - The water oxygen radius parameter.

setRminh

public void setRminh(double rminh)

Set the water hydrogen radius parameter.

Parameters:

rminh - The water hydrogen radius parameter.

setDispoff

public void setDispoff(double dispoff)

Set the dispersion offset.

Parameters:

dispoff - The dispersion offset.

setAwater

public void setAwater(double awater)

Set the water density parameter.

Parameters:

awater - The water density parameter.

setSlevy

public void setSlevy(double slevy)

Set the Levy parameter.

Parameters:

slevy - The Levy parameter.

setShctd

public void setShctd(double shctd)

Set the overlap factor.

Parameters:

shctd - The overlap factor.

updateParametersInContext

public void updateParametersInContext(Context context)

Update the parameters in the context.

Parameters:

context - The OpenMM context.

destroy

public void destroy()

Destroy the force.