Package etomica.models.water

Class P2WaterTIP4PHardCore

java.lang.Object

etomica.potential.PotentialMolecular

etomica.models.water.P2WaterTIP4PHardCore

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class P2WaterTIP4PHardCore
extends PotentialMolecular

4-point potential for water. Potential parameters are typically defined by a convenience subclass.

add a hard core for dielectric virial calculation cannot be used for MC simulation! no nearest boudary condition is used!!!!!

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected double	chargeH
protected double	chargeHH
protected double	chargeM
protected double	chargeMH
protected double	chargeMM
protected double	epsilon
protected double	epsilon4
double	hardCore
double	sigma
double	sigma2

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2WaterTIP4PHardCore(Space space, double hardCore, double sigma, double epsilon, double chargeM, double chargeH)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList pair)	Returns the interaction energy between the given molecules.
Vector	getDipole1()
Vector	getDipole2()
double	getEpsilon()
double	getRange()	Returns the range over which the potential applies.
double	getSigma()
double	getU_DipoleDipole()
double	getULJAtDipoleCenter()
void	setBox(Box box)	Informs the potential of the box on which it acts.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

sigma

public double sigma

sigma2

public double sigma2

epsilon

protected double epsilon

epsilon4

protected double epsilon4

hardCore

public double hardCore

boundary

protected Boundary boundary

chargeH

protected final double chargeH

chargeM

protected final double chargeM

chargeMM

protected final double chargeMM

chargeMH

protected final double chargeMH

chargeHH

protected final double chargeHH

Constructor Detail

P2WaterTIP4PHardCore

public P2WaterTIP4PHardCore(Space space,
                            double hardCore,
                            double sigma,
                            double epsilon,
                            double chargeM,
                            double chargeH)

Method Detail

setBox

public void setBox(Box box)

Description copied from class: PotentialMolecular

Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());

Specified by:

setBox in interface IPotential

Specified by:

setBox in class PotentialMolecular

energy

public double energy(IMoleculeList pair)

Description copied from class: PotentialMolecular

Returns the interaction energy between the given molecules. There might be 0, 1, 2 or more atoms in the IMoleculeList.

Specified by:

energy in interface IPotentialMolecular

Specified by:

energy in class PotentialMolecular

getDipole1

public Vector getDipole1()

getDipole2

public Vector getDipole2()

getULJAtDipoleCenter

public double getULJAtDipoleCenter()

getU_DipoleDipole

public double getU_DipoleDipole()

getRange

public double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class PotentialMolecular

getSigma

public double getSigma()

getEpsilon

public double getEpsilon()