Package etomica.osmoticvirial

Class GCWidomInsertHS

java.lang.Object

etomica.simulation.Simulation

etomica.osmoticvirial.GCWidomInsertHS

public class GCWidomInsertHS
extends Simulation

Calculate osmotic virial coefficients for Hard-Sphere potential in Grand Canonical ensemble for solvent from Free-Energy Perturbation Approach utilizing Widom's Insertion.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	GCWidomInsertHS.simParams

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected IntegratorMC	integrator
protected MCMoveAtom	mcMoveAtom
protected MCMoveGeometricCluster	mcMoveGeometricCluster
protected MCMoveInsertDelete	mcMoveInsertDelete
protected P2HardSphere	potential1
protected P2HardSphere	potential12
protected Potential2	potential2
protected SpeciesGeneral	species1
protected SpeciesGeneral	species2

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
GCWidomInsertHS(double vf, double q, boolean computez2z1, boolean computez3z2)

Method Summary

Modifier and Type	Method	Description
static void	main(java.lang.String[] args)

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.simulation.Simulation

addBox, addSpecies, box, getBox, getBoxCount, getBoxes, getController, getEventManager, getIntegrator, getRandom, getRandomSeeds, getSpace, getSpecies, getSpeciesCount, getSpeciesList, makeBox, makeBox, makeUniqueElementSymbol, removeBox, setRandom, species

Field Detail

integrator

protected IntegratorMC integrator

mcMoveAtom

protected MCMoveAtom mcMoveAtom

mcMoveInsertDelete

protected MCMoveInsertDelete mcMoveInsertDelete

mcMoveGeometricCluster

protected MCMoveGeometricCluster mcMoveGeometricCluster

species1

protected SpeciesGeneral species1

species2

protected SpeciesGeneral species2

box

protected Box box

potential1

protected P2HardSphere potential1

potential12

protected P2HardSphere potential12

potential2

protected Potential2 potential2

Constructor Detail

GCWidomInsertHS

public GCWidomInsertHS(double vf,
                       double q,
                       boolean computez2z1,
                       boolean computez3z2)

Parameters:

vf - reservoir volume fraction of solvent

q - size of solvent divided by size of solute

computez2z1 - whether to compute z2/z1

computez3z2 - whether to compute z3/z2

Method Detail

main

public static void main(java.lang.String[] args)