Package etomica.potential

Class P2CO2TraPPE

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P2CO2EMP

etomica.potential.P2CO2TraPPE

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class P2CO2TraPPE
extends P2CO2EMP

I used this original EPM2model to describe TraPPECO2 model the two models are different in parameters. For TraPPE, there is no k(theta) term. the TraPPE CO2 is from Stubbs, Drake-Wilhelm and Siepmann 'Partial Molar Volume and Solvation structure of Na in SCCO2', 2005

Field Summary

Fields inherited from class etomica.potential.P2CO2EMP

boundary, chargeCC, chargeCO, chargeOO, epsilonC, epsilonCO, epsilonO, rCut2, shift, sigmaC, sigmaC2, sigmaCO, sigmaCO2, sigmaO, sigmaO2, work

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2CO2TraPPE(Space space)

Method Summary

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.potential.P2CO2EMP

energy, getEpsilonC, getEpsilonCO, getEpsilonO, getRange, getSigmaC, getSigmaCO, getSigmaO, setBox, setRange

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Constructor Detail

P2CO2TraPPE

public P2CO2TraPPE(Space space)