Package etomica.potential

Class P2Exp6Buckingham

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.Potential2SoftSpherical

etomica.potential.P2Exp6Buckingham

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft

public class P2Exp6Buckingham
extends Potential2SoftSpherical

The Buckingham Exponential-6 atom-atom dispersion potential. Given formula: U(r) = epsilon*alpha/(alpha-6)*[(6/alpha)exp(alpha*[1-r/rmax]-(rmax/r)^6] where epsilon describes the strength of the pair interaction, alpha is the repulsive steepness of the potential rm is the distance which the potential is minimum and rmax is the point which the potential is maximum

Field Summary

Fields inherited from class etomica.potential.Potential

space

Fields inherited from class etomica.potential.Potential2SoftSpherical

boundary, dr, gradient

Constructor Summary

Constructors

Constructor	Description
P2Exp6Buckingham(Space _space, double epsilon, double alpha, double rm, double rmax)

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.
Dimension	getADimension()
double	getAlpha()
Dimension	getBDimension()
Dimension	getCDimension()
double	getEpsilon()
double	getRm()
double	getRmax()
void	setAlpha(double alp)
void	setEpsilon(double eps)
void	setRm(double rm)
void	setRmax(double rmax)
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

Constructor Detail

P2Exp6Buckingham

public P2Exp6Buckingham(Space _space,
                        double epsilon,
                        double alpha,
                        double rm,
                        double rmax)

Method Detail

getRmax

public double getRmax()

setRmax

public void setRmax(double rmax)

u

public double u(double r2)

The energy u

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

getEpsilon

public double getEpsilon()

setEpsilon

public final void setEpsilon(double eps)

getAlpha

public double getAlpha()

setAlpha

public final void setAlpha(double alp)

getRm

public double getRm()

setRm

public final void setRm(double rm)

getADimension

public Dimension getADimension()

getBDimension

public Dimension getBDimension()

getCDimension

public Dimension getCDimension()