Package etomica.association.AceticAcid

Class TestAceticAcidMC3D_NPT

java.lang.Object

etomica.simulation.Simulation

etomica.association.AceticAcid.TestAceticAcidMC3D_NPT

public class TestAceticAcidMC3D_NPT
extends Simulation

OPLS Acetic Acid Monte Carlo NPT simulation in 3D. average density = N*<1/V> Translation/Rotation/Torsion/Wiggle/Volume change + BiasUB

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	TestAceticAcidMC3D_NPT.AceticAcidMCParam

Field Summary

Fields

Modifier and Type	Field	Description
AssociationHelperMolecule	associationHelper
AssociationManagerMolecule	associationManager
Box	box
BiasVolumeAceticAcid	bv
IntegratorMC	integrator
MCMoveBiasUBMolecule	mcMoveBiasUB
MCMoveMoleculeMonomer	mcMoveMoleculeMonomer
MCMoveMoleculeRotateAssociated	mcMoveMoleculeRotate
MCMoveMoleculeSmer	mcMoveMoleculeSmer
MCMoveTorsionAceticAcid	mcMoveTorsion
MCMoveVolumeAssociatedMolecule	mcMoveVolume
MCMoveWiggleAceticAcid	mcMoveWiggle
PotentialGroup	potential
P2ReactionFieldDipole	reactionField
SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
TestAceticAcidMC3D_NPT(int numAtoms, double pressureBar, double densityMolLiter, double temperatureK, 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

mcMoveMoleculeMonomer

public MCMoveMoleculeMonomer mcMoveMoleculeMonomer

mcMoveMoleculeSmer

public MCMoveMoleculeSmer mcMoveMoleculeSmer

mcMoveMoleculeRotate

public MCMoveMoleculeRotateAssociated mcMoveMoleculeRotate

mcMoveVolume

public MCMoveVolumeAssociatedMolecule mcMoveVolume

mcMoveTorsion

public MCMoveTorsionAceticAcid mcMoveTorsion

mcMoveWiggle

public MCMoveWiggleAceticAcid mcMoveWiggle

mcMoveBiasUB

public MCMoveBiasUBMolecule mcMoveBiasUB

species

public SpeciesGeneral species

box

public Box box

potential

public PotentialGroup potential

reactionField

public P2ReactionFieldDipole reactionField

associationManager

public AssociationManagerMolecule associationManager

associationHelper

public AssociationHelperMolecule associationHelper

bv

public BiasVolumeAceticAcid bv

Constructor Detail

TestAceticAcidMC3D_NPT

public TestAceticAcidMC3D_NPT(int numAtoms,
                              double pressureBar,
                              double densityMolLiter,
                              double temperatureK,
                              long numSteps)

Method Detail

main

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