| Class | Description |
|---|---|
| AshtonWildingLJ |
Extends Ashton and Wilding approach for calculation of gas virial coefficient
to Lennard-Jones model.
|
| AshtonWildingLJ.simParams | |
| AshtonWildingOsmoticVirial |
Implements Ashton and Wilding method for calculation of osmotic virial coefficient (B2, B3)
for Hard-Sphere model as described in the paper DOI: 10.1063/1.4883718.
|
| AshtonWildingOsmoticVirial.simParams | |
| AshtonWildingVirial |
Implements Ashton and Wilding method for calculation of gas virial coefficients (B2, B3)
for Hard-Sphere model as described in the paper DOI: 10.1063/1.4883718.
|
| AshtonWildingVirial.simParams | |
| GCRestrictedGibbsHS |
Calculate osmotic virial coefficients for Hard-Sphere potential in Grand Canonical ensemble for solvent
from Free-Energy Perturbation Approach in restricted grand canonical ensemble
|
| GCRestrictedGibbsHS.simParams | |
| GCWidomInsertHS |
Calculate osmotic virial coefficients for Hard-Sphere potential in Grand Canonical ensemble for solvent
from Free-Energy Perturbation Approach utilizing Widom's Insertion.
|
| GCWidomInsertHS.simParams | |
| IntegratorRGEMC |
Simple Gibbs-ensemble Monte Carlo integrator.
|
| MCMoveGeometricCluster |
Implementation of geometric cluster move of Liu and Luijten.
|
| MCMoveGeometricClusterRestrictedGE |
Implementation of geometric cluster move for restricted gibbs ensemble by Liu, Luijten and Wilding.
|
| MCMoveListenerRGE | |
| MeterRmin |
Calculates minimum pair distance from all the possible pairs of atoms as required by
Ashton and Wilding's method
|
| MeterRminSpecies |
Calculates minimum pair distance from all the possible pairs of atoms of a particular species
as required by Ashton and Wilding's method
|
| NVTWidomInsertLJ |
Calculate osmotic virial coefficients for Lennard-Jones potential in Canonical ensemble
from Free-Energy Perturbation Approach utilizing Widom's Insertion.
|
| NVTWidomInsertLJ.simParams | |
| PotentialDepletion |