Package etomica.association

Class TestLJAssociationMC3D_NPT_DoubleSites

java.lang.Object

etomica.simulation.Simulation

etomica.association.TestLJAssociationMC3D_NPT_DoubleSites

public class TestLJAssociationMC3D_NPT_DoubleSites
extends Simulation

Simple Lennard-Jones + S-W Association Monte Carlo NPT simulation in 3D. average density = N*<1/V> Initial configurations at http://rheneas.eng.buffalo.edu/etomica/tests/

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	TestLJAssociationMC3D_NPT_DoubleSites.VirialAssociatingFluidParam

Field Summary

Fields

Modifier and Type	Field	Description
AssociationHelperDouble	associationHelper
AssociationManager	associationManagerOriented
Box	box
BiasVolumeSphereOrientedDoubleSites	bvso
IntegratorMC	integrator
MCMoveAtomMonomer	mcMoveAtomMonomer
MCMoveAtomSmer	mcMoveAtomSmer
MCMoveBiasUB	mcMoveBiasUB
MCMoveRotateAssociated	mcMoveRotate
MCMoveSmer	mcMoveSmer
MCMoveSmerRotate	mcMoveSmerRotate
MCMoveVolumeAssociated	mcMoveVolume
P2HardAssociationConeDoubleSites	potential
SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
TestLJAssociationMC3D_NPT_DoubleSites(int numAtoms, double pressure, double density, double wellConstant, double temperature, double truncationRadius, int maxChainLength, boolean useUB, long numSteps)

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

public IntegratorMC integrator

mcMoveAtomMonomer

public MCMoveAtomMonomer mcMoveAtomMonomer

mcMoveAtomSmer

public MCMoveAtomSmer mcMoveAtomSmer

mcMoveRotate

public MCMoveRotateAssociated mcMoveRotate

species

public SpeciesGeneral species

box

public Box box

potential

public P2HardAssociationConeDoubleSites potential

mcMoveSmer

public MCMoveSmer mcMoveSmer

mcMoveSmerRotate

public MCMoveSmerRotate mcMoveSmerRotate

mcMoveVolume

public MCMoveVolumeAssociated mcMoveVolume

mcMoveBiasUB

public MCMoveBiasUB mcMoveBiasUB

associationManagerOriented

public AssociationManager associationManagerOriented

bvso

public BiasVolumeSphereOrientedDoubleSites bvso

associationHelper

public AssociationHelperDouble associationHelper

Constructor Detail

TestLJAssociationMC3D_NPT_DoubleSites

public TestLJAssociationMC3D_NPT_DoubleSites(int numAtoms,
                                             double pressure,
                                             double density,
                                             double wellConstant,
                                             double temperature,
                                             double truncationRadius,
                                             int maxChainLength,
                                             boolean useUB,
                                             long numSteps)

Method Detail

main

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