Package etomica.osmoticvirial

Class GCRestrictedGibbsHS

java.lang.Object

etomica.simulation.Simulation

etomica.osmoticvirial.GCRestrictedGibbsHS

public class GCRestrictedGibbsHS
extends Simulation

Calculate osmotic virial coefficients for Hard-Sphere potential in Grand Canonical ensemble for solvent from Free-Energy Perturbation Approach in restricted grand canonical ensemble

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	GCRestrictedGibbsHS.simParams

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box1
protected Box	box2
protected IntegratorRGEMC	integrator
protected IntegratorMC	integrator1
protected IntegratorMC	integrator2
protected MCMoveAtom	mcMoveAtom
protected MCMoveInsertDelete	mcMoveInsertDelete1
protected MCMoveInsertDelete	mcMoveInsertDelete2
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
GCRestrictedGibbsHS(double vf, double q, int numAtoms, boolean computeAO, double L, double GMIfac)

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

integrator1

protected IntegratorMC integrator1

integrator2

protected IntegratorMC integrator2

integrator

protected IntegratorRGEMC integrator

mcMoveAtom

protected MCMoveAtom mcMoveAtom

mcMoveInsertDelete1

protected MCMoveInsertDelete mcMoveInsertDelete1

mcMoveInsertDelete2

protected MCMoveInsertDelete mcMoveInsertDelete2

species1

protected SpeciesGeneral species1

species2

protected SpeciesGeneral species2

box1

protected Box box1

box2

protected Box box2

potential1

protected P2HardSphere potential1

potential12

protected P2HardSphere potential12

potential2

protected Potential2 potential2

Constructor Detail

GCRestrictedGibbsHS

public GCRestrictedGibbsHS(double vf,
                           double q,
                           int numAtoms,
                           boolean computeAO,
                           double L,
                           double GMIfac)

Parameters:

vf - reservoir volume fraction of solvent

q - size of solvent divided by size of solute

Method Detail

main

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