| Class | Description |
|---|---|
| CH4NVT |
CH4(TraPPE-EH)
Canonical ensemble Monte Carlo simulation (NVT)
|
| CH4NVT.Param | |
| ConformationAlkaneEH |
Conformation for normal alkanes, explicit hydrogen
Siepmann, TraPPE-EH
|
| ConformationMethane |
Conformation for TraPPE-Explicit hydrogen methane
C site and H site, NOTE the H is located in the middle of C-H bond
|
| DHS_NVT |
Canonical ensemble Monte Carlo simulation (NVT)
calculate dielectric constant for dipolar HS model
|
| DHS_NVT.DipoleSourceDHS | |
| DHS_NVT.Param | |
| DLJ_NVT_1site |
Canonical ensemble Monte Carlo simulation (NVT)
calculate dielectric constant epsilon for dipolar LJ model
|
| DLJ_NVT_1site.DipoleSourceDLJ | |
| DLJ_NVT_1site.Param | |
| SpeciesAlkaneEH |
Species for TraPPE-Explicit hydrogen,Siepmann
|
| SpeciesMethane |
Species for methane with explicit hydrogen
Bond angle = 109.5 -- not exactly, conformation is changed!!!
|