Package etomica.potential

Class P2LennardJonesDreiding

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2LennardJonesDreiding

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2LennardJonesDreiding
extends Potential2SoftSpherical

Dreiding: Lennard-Jones non-bonding potential. Spherically symmetric potential of the form u(r) = D0*[(r0/r)^12 - 2*(r0/r)^6] where D0 describes the van der Waals well depth [unit Kelvin ], and r0 is the van der Waals bond length [unit Amstrom ]. r0 = sigma; D0 = epsilon

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector	dr01

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2LennardJonesDreiding(Space space)
P2LennardJonesDreiding(Space space, double sigma, double epsilon)

Method Summary

Modifier and Type	Method	Description
double	d2u(double r2)	The second derivative of the pair energy, times the square of the separation: r^2 d^2u/dr^2.
double	du(double r2)	The derivative r*du/dr.
double	getEpsilon()	Accessor method for Lennard-Jones energy parameter
Dimension	getEpsilonDimension()
double	getSigma()	Accessor method for Lennard-Jones size parameter.
Dimension	getSigmaDimension()
void	setEpsilon(double eps)	Mutator method for Lennard-Jones energy parameter
void	setSigma(double s)	Mutator method for Lennard-Jones size parameter.
double	u(double r2)	The energy u.
double	uInt(double rC)	Integral used for corrections to potential truncation.

Methods inherited from interface etomica.potential.IPotential

nBody

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.Potential

nBody

Methods inherited from class etomica.potential.Potential2SoftSpherical

energy, getRange, gradient, gradient, hyperVirial, integral, setBox, virial

Field Detail

dr01

protected final Vector dr01

Constructor Detail

P2LennardJonesDreiding

public P2LennardJonesDreiding(Space space)

P2LennardJonesDreiding

public P2LennardJonesDreiding(Space space,
                              double sigma,
                              double epsilon)

Method Detail

u

public double u(double r2)

The energy u. rho = sigma / r

Parameters:

r2 - the square of the distance between the particles.

du

public double du(double r2)

The derivative r*du/dr.

Specified by:

du in interface Potential2Soft

Specified by:

du in class Potential2SoftSpherical

d2u

public double d2u(double r2)

The second derivative of the pair energy, times the square of the separation: r^2 d^2u/dr^2.

Specified by:

d2u in class Potential2SoftSpherical

uInt

public double uInt(double rC)

Integral used for corrections to potential truncation.

Specified by:

uInt in class Potential2SoftSpherical

getSigma

public double getSigma()

Accessor method for Lennard-Jones size parameter.

setSigma

public final void setSigma(double s)

Mutator method for Lennard-Jones size parameter. Does not adjust potential cutoff for change in sigma.

getEpsilon

public double getEpsilon()

Accessor method for Lennard-Jones energy parameter

setEpsilon

public final void setEpsilon(double eps)

Mutator method for Lennard-Jones energy parameter

getSigmaDimension

public Dimension getSigmaDimension()

getEpsilonDimension

public Dimension getEpsilonDimension()