Package etomica.virial.simulations

Class TestLJAssociationMC3D_NPT

java.lang.Object

etomica.simulation.Simulation

etomica.virial.simulations.TestLJAssociationMC3D_NPT

public class TestLJAssociationMC3D_NPT
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.VirialAssociatingFluidParam

Field Summary

Fields

Modifier and Type	Field	Description
Box	box
IntegratorMC	integrator
MCMoveAtomDimer	mcMoveAtomDimer
MCMoveAtomMonomer	mcMoveAtomMonomer
MCMoveBiasUB	mcMoveBiasUB
MCMoveDimer	mcMoveDimer
MCMoveDimerRotate	mcMoveDimerRotate
MCMoveRotate	mcMoveRotate
MCMoveVolumeAssociated	mcMoveVolume
P2HardAssociationCone	potential
SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
TestLJAssociationMC3D_NPT(int numAtoms, double pressure, double density, double wellConstant, double temperature, 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

mcMoveAtomDimer

public MCMoveAtomDimer mcMoveAtomDimer

mcMoveRotate

public MCMoveRotate mcMoveRotate

species

public SpeciesGeneral species

box

public Box box

potential

public P2HardAssociationCone potential

mcMoveDimer

public MCMoveDimer mcMoveDimer

mcMoveDimerRotate

public MCMoveDimerRotate mcMoveDimerRotate

mcMoveVolume

public MCMoveVolumeAssociated mcMoveVolume

mcMoveBiasUB

public MCMoveBiasUB mcMoveBiasUB

Constructor Detail

TestLJAssociationMC3D_NPT

public TestLJAssociationMC3D_NPT(int numAtoms,
                                 double pressure,
                                 double density,
                                 double wellConstant,
                                 double temperature,
                                 long numSteps)

Method Detail

main

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