Package etomica.association.GCPMWater

Class SimGCPMWaterMCNPT

java.lang.Object

etomica.simulation.Simulation

etomica.association.GCPMWater.SimGCPMWaterMCNPT

public class SimGCPMWaterMCNPT
extends Simulation

GCPM Water Monte Carlo NPT simulation in 3D. average density = N*<1/V> Translation/Rotation/Volume change Initial configurations at http://rheneas.eng.buffalo.edu/etomica/tests/

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	SimGCPMWaterMCNPT.GCPMWaterMCParam

Field Summary

Fields

Modifier and Type	Field	Description
Box	box
IntegratorMC	integrator
MCMoveMolecule	mcMoveMolecule
MCMoveRotateMolecule3D	mcMoveRotateMolecule
MCMoveVolume	mcMoveVolume
PNWaterGCPMReactionField	potential
SpeciesGeneral	species

Fields inherited from class etomica.simulation.Simulation

eventManager, random, seeds, space

Constructor Summary

Constructors

Constructor	Description
SimGCPMWaterMCNPT(int numMolceules, 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

mcMoveMolecule

public MCMoveMolecule mcMoveMolecule

mcMoveRotateMolecule

public MCMoveRotateMolecule3D mcMoveRotateMolecule

mcMoveVolume

public MCMoveVolume mcMoveVolume

species

public SpeciesGeneral species

box

public Box box

potential

public PNWaterGCPMReactionField potential

Constructor Detail

SimGCPMWaterMCNPT

public SimGCPMWaterMCNPT(int numMolceules,
                         double pressureBar,
                         double densityMolLiter,
                         double temperatureK,
                         long numSteps)

Method Detail

main

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