Package etomica.models.co2

Library of molecular models of CO2. These models are generally fitted to experimental or ab-initio data and attempt to accurately describe interactions of real molecules. Potentials, Species, Conformations, and other classes are included to define inter- and intra- molecular interactions and molecular structures.

Class Summary

Class	Description
ConformationCO2	Conformation for CO2 Reference paper: Partial molar ~~, Stubbs Darke-Wilhelm, Siepmann, JCP
P2CO2H2OWheatley	Ab initio potential for CO2-H2O by Wheatley and Harvey http://dx.doi.org/10.1063/1.3574345 The CO2 molecule is expected first
P2CO2Hellmann	Ab initio potential for CO2-CO2 developed by R.
PNCO2GCPM	GCPM CO2 potential class (GCPCDO).
PNGCPM	Generic GCPM potential class, capable of handling both CO2 and water.
PNGCPM.GCPMAgent
PNGCPMX	GCPM potential that allows combining parameters to be adjusted.
SpeciesTraPPECO2	Species CO2 molecule this is for TraPPE, the CO2 is rigid , LJ potential + QQ

Enum Summary

Enum	Description
P2CO2Hellmann.Parameters
PNCO2GCPM.Component
PNGCPM.Component