| Class | Description |
|---|---|
| BenchSimVirialH2OGCPMD | |
| BnFlexibleContributionTraPPEUAMethanol |
Computes (part of) the flexible contribution to the virial coefficient
for the TraPPE-UA model of methanol (http://www.chem.umn.edu/groups/siepmann/trappe/intro.php)
K.R.S.
|
| BnFlexibleContributionTraPPEUAMethanol.VirialParam |
Inner class for parameters
|
| DirectSamplingTargetQCArReferenceAzizAr |
This class used the direct-sampling formulation of Mayer-Sampling Monte Carlo to compute the second
virial coefficient of argon, as described with a quantum potential (via Q-Chem), at a particular temperature.
|
| DirectSamplingTargetQCArReferenceAzizAr.VirialLJParam |
Inner class for parameters
|
| DoubleAssociationSitesFluid2Pt | |
| DoubleAssociationSitesFluid2Pt.VirialAssociatingFluidParam | |
| DoubleAssociationSitesFluid3Pt | |
| DoubleAssociationSitesFluid3Pt.VirialAssociatingFluidParam | |
| DoubleAssociationSitesFluid4Pt |
repulsive potential: Lennard-Jones potential
attractive potential: short-handed square well potential
Wertheim's double attraction-site model, hyper-point diagram
4 point diagram calculation
|
| DoubleAssociationSitesFluid4Pt.VirialAssociatingFluidParam | |
| FourAssociationSitesFluid2Pt |
Wertheim 2 point diagram simulation using Mayer sampling for four association sites model
|
| FourAssociationSitesFluid2Pt.VirialAssociatingFluidParam | |
| LJTSRefLJ |
The direct-sampling formulation of Mayer-Sampling Monte Carlo is employed to compute
a virial coefficient of truncated-and-shifted Lennard Jones (LJTS), at a particular temperature.
|
| LJTSRefLJ.VirialLJParam |
Inner class for parameters
|
| ModifierTPI | |
| ReeHooverMC |
An implementation of MSMC with direct sampling for computation of
virial coefficients of hard spheres, in the spirit of Ree-Hoover Monte Carlo
(Ree & Hoover, 1964, Fifth and Sixth Virial Coefficients for Hard Spheres and
Hard Disks).
|
| ReeHooverMC.VirialParam |
Inner class for parameters
|
| ShapeParser | |
| ShapeParser.ShapeData | |
| SimulationVirial |
Generic simulation using Mayer sampling to evaluate cluster integrals
|
| SimulationVirialDiagram |
Virial simulation using diagram sampling.
|
| SimulationVirialOverlap2 |
Simulation implementing the overlap-sampling approach to evaluating a cluster
diagram.
|
| SimulationVirialUmbrella |
Simulation implementing the umbrella-sampling approach to evaluating a cluster
diagram.
|
| SingleAssociationSiteFluid | |
| SingleAssociationSiteFluid.VirialAssociatingFluidParam | |
| SingleAssociationSiteFluid2 |
repulsive potential: Lennard-Jones potential
attractive potential: short-handed square well potential
Wertheim's single attraction-site model
|
| SingleAssociationSiteFluid2.VirialAssociatingFluidParam | |
| SingleAssociationSiteFluid2Pt |
repulsive potential: Lennard-Jones potential
attractive potential: short-handed square well potential
Wertheim's single attraction-site model
2points and 3 points diagram calculation
|
| SingleAssociationSiteFluid2Pt.VirialAssociatingFluidParam | |
| SingleAssociationSiteFluid3Pt |
repulsive potential: Lennard-Jones potential
attractive potential: short-handed square well potential
Wertheim's single attraction-site model
2points and 3 points diagram calculation
|
| SingleAssociationSiteFluid3Pt.VirialAssociatingFluidParam | |
| SingleAssociationSiteFluid4Points | |
| SingleAssociationSiteFluid4Points.VirialAssociatingFluidParam | |
| SingleAssociationSiteFluid4Pt |
repulsive potential: Lennard-Jones potential
attractive potential: short-handed square well potential
Wertheim's double attraction-site model
4points diagram calculation
|
| SingleAssociationSiteFluid4Pt.VirialAssociatingFluidParam | |
| SingleAssociationSiteFluidGraph |
repulsive potential: Lennard-Jones potential
attractive potential: short-handed square well potential
Wertheim's single attraction-site model
|
| SingleAssociationSiteFluidGraph.VirialAssociatingFluidParam | |
| TestLJAssociationMC3D_NPT |
Simple Lennard-Jones + S-W Association Monte Carlo NPT simulation in 3D.
|
| TestLJAssociationMC3D_NPT.VirialAssociatingFluidParam | |
| Virial2CLJmuQ |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| Virial2CLJmuQ.Virial2CLJQParam |
Inner class for parameters
|
| Virial2CLJQ |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| Virial2CLJQ.Virial2CLJQParam |
Inner class for parameters
|
| Virial7SiteRigidSF6 |
Virial coefficients calculation of SF6
7 sites LJ + rigid without Coulombic interaction
Reference: Samios, Molecular force field investigation for sulfur hexafluoride: A computer simulation study
Mayer sampling to evaluate cluster integrals
|
| Virial7SiteRigidSF6.VirialSF6Param |
Inner class for parameters
|
| VirialAceticAcid |
Mayer-sampling MC simulation for acetic acid using IMPROVED OPLS united-atom model
|
| VirialAceticAcid.VirialParam |
Inner class for parameters
|
| VirialAceticAcidFlex |
Mayer-sampling MC simulation for acetic acid using IMPROVED TraPPE-UA model
Flexible correction is included
|
| VirialAceticAcidFlex.VirialParam |
Inner class for parameters
|
| VirialAlkane |
Mayer sampling simulation for alkanes using the TraPPE force field.
|
| VirialAlkane.VirialSiepmannSpheresParam |
Inner class for parameters
|
| VirialAlkaneEHTest |
Mayer sampling simulation for alkanes using the TraPPE-Explicit Hydrogen force field.
|
| VirialAlkaneEHTest.VirialParam |
Inner class for parameters
|
| VirialAlkaneFlex |
Mayer sampling simulation for alkanes using the TraPPE force field.
|
| VirialAlkaneFlex.VirialSiepmannSpheresParam |
Inner class for parameters
|
| VirialAlkaneFull |
Mayer sampling simulation for alkanes using the TraPPE-United Atoms force field.
|
| VirialAlkaneFull.VirialSiepmannSpheresParam |
Inner class for parameters
|
| VirialAlkaneMix |
Mayer sampling simulation for alkanes using the dispersion interaction.
|
| VirialAlkaneMix_Kong | |
| VirialAlkaneMix_Kong.VirialAlkaneMixParam |
Inner class for parameters
|
| VirialAlkaneMix.VirialAlkaneMixParam |
Inner class for parameters
|
| VirialAlkaneMix2 | |
| VirialAlkaneMix2_Kong | |
| VirialAlkaneMix2_Kong.VirialAlkaneMixParam |
Inner class for parameters
|
| VirialAlkaneMix2.VirialAlkaneMixParam |
Inner class for parameters
|
| VirialAlkaneSKS |
Mayer sampling simulation for alkanes using the SKS force field.
|
| VirialAlkaneSKS.VirialSiepmannSpheresParam |
Inner class for parameters
|
| VirialAnthracene464 |
Anthracene model , pure
support for CO2/An mixture calculation
3 site model from Iwai, this is 464 model
Mayer sampling to evaluate cluster integrals
|
| VirialAnthracene464.VirialAnthracene545Param |
6
Inner class for parameters
|
| VirialAnthracene545 |
Anthracene model , pure
support for CO2/An mixture calculation
3 site model from Iwai this is 545 model
Mayer sampling to evaluate cluster integrals
|
| VirialAnthracene545.VirialAnthracene545Param |
6
Inner class for parameters
|
| VirialAnthraceneTraPPE |
calculate the virial coefficients of Anthracene at given temperature
united atom TraPPE model, LJ no electrostatic, reference: TraPPE , Siepmann
* Mayer sampling to evaluate cluster integrals
|
| VirialAnthraceneTraPPE.VirialAnthraceneTraPPEParam |
6
Inner class for parameters
|
| VirialAssociatingFluid | |
| VirialAssociatingFluid.VirialAssociatingFluidParam | |
| VirialAssociatingFluid4points | |
| VirialAssociatingFluid4points.VirialAssociatingFluidParam | |
| VirialB2WaterTIP4P_DHS_difference |
for water TIP4P
B2, dielectric constant
exp (-beta u(water) ) - exp(-beta u(DHS) )
|
| VirialB2WaterTIP4P_DHS_difference.MuDeltaEBond | |
| VirialB2WaterTIP4P_DHS_difference.P2WaterDHS | |
| VirialB2WaterTIP4P_DHS_difference.VirialParam |
Inner class for parameters
|
| VirialB3C1HSDipole |
B3,C1, dielectric constant
hard sphere with dipole in the center
three f bonds with mu_i * mu_j
June 2014
|
| VirialB3C1HSDipole.VirialParam |
Inner class for parameters
|
| VirialB3C1TIP4Pwater |
B3, C1, dielectric virial coefficient, TIP4P water
three f bonds with mu_i * mu_j
Dec 2014
|
| VirialB3C1TIP4Pwater.MuFBond | |
| VirialB3C1TIP4Pwater.VirialParam |
Inner class for parameters
|
| VirialB3C2HSDipole |
B3,C2, dielectric constant
part two, test
hard sphere with dipole in the center
June 2014
|
| VirialB3C2HSDipole.VirialParam |
Inner class for parameters
|
| VirialB3C2TIP4Pwater |
B3,C2, dielectric virial coefficient, TIP4P water
two f bonds, one bond of mu_i * mu_j
Dec 2014
|
| VirialB3C2TIP4Pwater.fPlusBetaEU | |
| VirialB3C2TIP4Pwater.MuProduct | |
| VirialB3C2TIP4Pwater.VirialParam |
Inner class for parameters
|
| VirialCH4AlkaneEHMix |
Mayer sampling simulation for CH4(rigid, TraPPE-EH)-alkanes(TraPPE-EH) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
rigid diagrams and flex diagrams are calculated respectively(Bij = Bij[flexID=-1] + Bij[flexID=1])
|
| VirialCH4AlkaneEHMix.VirialMixParam |
Inner class for parameters
|
| VirialCO2 |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialCO2.VirialCO2Param |
Inner class for parameters
|
| VirialCO2AlkaneEHMix |
Mayer sampling simulation for CO2(rigid, TraPPE)-alkanes(TraPPE-EH) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
rigid diagrams and flex diagrams are calculated separately (Bij = Bij[flexID=-1] + Bij[flexID=1])
|
| VirialCO2AlkaneEHMix.VirialMixParam | |
| VirialCO2AlkaneUAMix |
Mayer sampling simulation for CO2(rigid, TraPPE)-alkanes(TraPPE-UA) mixture cross virial coefficients
eovererr can be used
Using VirialDiagramMix2 to generate diagrams
see "VirialCO2AlkaneUARigid" B11 code(use rigid mix diagram)
rigid diagrams and flex diagrams are calculated respectively(Bij = Bij[flexID=-1] + Bij[flexID=0])
|
| VirialCO2AlkaneUAMix.VirialMixParam |
Inner class for parameters
|
| VirialCO2anthracene464 |
virial coefficients calculation
mixture of CO2 and anthracene
the code is modified from VirialCO2anthrancene545
Mayer sampling to evaluate cluster integrals
CO2 is modeled as single site, anthracene is model as three site model (464)
this is from Iwai et al, Monte carlo simulation of solubilities of Na, PH and An supercritical, Fluid Phase Equilibria 1998
|
| VirialCO2anthracene464.VirialCO2anthracene545Param |
Inner class for parameters
|
| VirialCO2anthracene545 |
virial coefficients calculation
mixture of CO2 and anthracene
the code is modified from virialco2SKSmix
Mayer sampling to evaluate cluster integrals
CO2 is modeled as single site, anthracene is model as three site model
this is from Iwai et al, Monte carlo simulation of solubilities of Na, PH and An supercritical, Fluid Phase Equilibria 1998
they modeled using 464 model or 545 model, this is 545 model
|
| VirialCO2anthracene545.VirialCO2anthracene545Param |
Inner class for parameters
|
| VirialCO2AnthraceneTraPPE |
TraPPE
mixture of CO2 and Anthracene
the code is modified from CO2/naphthalene TraPPE
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialCO2AnthraceneTraPPE.VirialCO2AnthraceneTraPPEParam |
Inner class for parameters
|
| VirialCO2CH4Mix |
Mayer sampling simulation for CO2(rigid, TraPPE)-CH4(rigid, TraPPE-EH) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
rigid diagrams only since both of the components are rigid
|
| VirialCO2CH4Mix.VirialMixParam |
Inner class for parameters
|
| VirialCO2CH4UAMix |
Mayer sampling simulation for CO2(rigid, TraPPE)-CH4(rigid, TraPPE-UA, single LJ site) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
both of the components are rigid
|
| VirialCO2CH4UAMix.VirialMixParam |
Inner class for parameters
|
| VirialCO2CH4UAMixWheatley |
Mayer sampling simulation for CO2(rigid, TraPPE)-CH4(rigid, TraPPE-UA, single LJ site) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
both of the components are rigid
Implement Wheatley method
|
| VirialCO2CH4UAMixWheatley.VirialMixParam |
Inner class for parameters
|
| VirialCO2H2OGCPM |
Computes CO2-H2O mixture virial coefficients using ab-initio potentials
for both components.
|
| VirialCO2H2OGCPM.VirialParam |
Inner class for parameters
|
| VirialCO2H2OGCPMX |
Computes CO2-H2O mixture virial coefficients using ab-initio potentials
for both components.
|
| VirialCO2H2OGCPMX.VirialParam |
Inner class for parameters
|
| VirialCO2H2OSC |
Computes CO2-H2O mixture virial coefficients using ab-initio potentials
for both components.
|
| VirialCO2H2OSC.VirialCO2SCParam |
Inner class for parameters
|
| VirialCO2LJQ |
single site LJ +QQ CO2 model , pure
Mayer sampling to evaluate cluster integrals with overlap sampling
From Albo model
|
| VirialCO2LJQ.VirialCO2LJQParam |
Inner class for parameters
|
| VirialCO2N2Mix |
Mayer sampling simulation for CO2(rigid, TraPPE)-N2(rigid, TraPPE) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
rigid diagrams only since both of the components are rigid
|
| VirialCO2N2Mix.VirialMixParam |
Inner class for parameters
|
| VirialCO2NaphthaleneLJQ |
single site for CO2 and single site for naphthalene
mixture of CO2 and Naphthalene
the code is modified from virialco2SKSmix and virialCO2NaphthaleneTraPPE
LJ simulation using Mayer sampling to evaluate cluster integrals
parameters are from albo et al
|
| VirialCO2NaphthaleneLJQ.VirialCO2NaphthaleneLJQParam |
Inner class for parameters
|
| VirialCO2NaphthaleneTraPPE |
TraPPE
mixture of CO2 and Naphthalene
the code is modified from virialco2SKSmix
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialCO2NaphthaleneTraPPE.VirialCO2TraPPEParam |
Inner class for parameters
|
| VirialCO2PI |
Mayer sampling simulation for path-integral virial coefficients of CO2.
|
| VirialCO2PI.VirialH2PIParam |
Inner class for parameters
|
| VirialCO2SKSMix |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialCO2SKSMix.VirialCO2Param |
Inner class for parameters
|
| VirialCO2TraPPE |
TraPPE CO2 model , pure
LJ + electrostatic
Mayer sampling to evaluate cluster integrals
|
| VirialCO2TraPPE.VirialCO2TraPPEParam |
Inner class for parameters
|
| VirialCPSHeliumNonAdditive | |
| VirialCPSHeliumNonAdditive.VirialParam |
Inner class for parameters
|
| VirialCPSHeliumNonAdditiveClassical | |
| VirialCPSHeliumNonAdditiveClassical_Correction | |
| VirialCPSHeliumNonAdditiveClassical_Correction.VirialParam |
Inner class for parameters
|
| VirialCPSHeliumNonAdditiveClassical.VirialParam |
Inner class for parameters
|
| VirialEmulNonAdditive | |
| VirialEmulNonAdditive.VirialParam |
Inner class for parameters
|
| VirialExternalFieldConfinedOverlap |
External Field simulation using Overlap2 sampling to evaluate cluster integrals
|
| VirialExternalFieldConfinedOverlap.VirialExternalFieldParam |
Inner class for parameters
|
| VirialExternalFieldConfinedOverlapRho |
External Field simulation using Overlap2 sampling to evaluate cluster integrals
|
| VirialExternalFieldConfinedOverlapRho.VirialExternalFieldParam |
Inner class for parameters
|
| VirialExternalFieldConfinedOverlapSW |
External Field simulation using Overlap2 sampling to evaluate cluster integrals
|
| VirialExternalFieldConfinedOverlapSW.VirialExternalFieldParam |
Inner class for parameters
|
| VirialExternalFieldOverlapRho |
External Field simulation using Overlap2 sampling to evaluate cluster integrals
|
| VirialExternalFieldOverlapRho.VirialExternalFieldParam |
Inner class for parameters
|
| VirialGCPM | |
| VirialGCPM.VirialGCPMParam |
Inner class for parameters
|
| VirialGCPMGraphic | |
| VirialH2O | |
| VirialH2O.VirialH2OParam |
Inner class for parameters
|
| VirialH2OGCPMD |
Computes virial coefficients and its temperature derivatives for GCPM Water
|
| VirialH2OGCPMD.Clusterfoo | |
| VirialH2OGCPMD.VirialParam |
Inner class for parameters
|
| VirialH2PI |
Mayer sampling simulation
|
| VirialH2PI.VirialH2PIParam |
Inner class for parameters
|
| VirialH2PIBoltzmann | |
| VirialH2PIBoltzmann.VirialHePIParam |
Inner class for parameters
|
| VirialH2PISimple | |
| VirialH2PISimple.VirialH2PISimpleParam |
Inner class for parameters
|
| VirialH2PIXC | |
| VirialH2PIXC.VirialHePIParam |
Inner class for parameters
|
| VirialH2PYCorrection |
Computes corrections to Percus-Yevick approximations of B4 and B5 for a hydrogen pair potential.
|
| VirialH2PYCorrection.VirialH2PYCParam |
Inner class for parameters
|
| VirialHardAssociationCone |
Virial coefficients with single attraction site AssociationCone Potential using Mayer Sampling
|
| VirialHardAssociationCone.VirialLJParam | |
| VirialHardAssociationConeDoubleSites |
Virial coefficients with double attraction site AssociationCone Potential using Mayer Sampling
|
| VirialHardAssociationConeDoubleSites.VirialLJParam | |
| VirialHeD |
Computes additive virial coefficients using the pair potential1 for He of Przybytek et al.
|
| VirialHeD.VirialParam |
Inner class for parameters
|
| VirialHeNonAdditive | |
| VirialHeNonAdditive.VirialParam |
Inner class for parameters
|
| VirialHeNonAdditiveD |
Adapted by Andrew from VirialHeNonAdditive
Computes only the nonadditive component of either the third, fourth, or fifth virial coefficient for the
ab initio non-additive trimer potential1 for He developed by Cencek, Patkowski, and Szalewicz (JCP 131 064105 2009).
|
| VirialHeNonAdditiveD.VirialParam |
Inner class for parameters
|
| VirialHeNonAdditiveWheatley |
Adapted by Andrew from VirialHeNonAdditive
Computes only the nonadditive component of either the third, fourth, or fifth virial coefficient for the
ab initio non-additive trimer potential for He developed by Cencek, Patkowski, and Szalewicz (JCP 131 064105 2009).
|
| VirialHeNonAdditiveWheatley.VirialParam |
Inner class for parameters
|
| VirialHePCKLJS |
Computes additive virial coefficients using the pair potential for He of Przybytek et al.
|
| VirialHePCKLJS.VirialParam |
Inner class for parameters
|
| VirialHePCKLJSCHNCCorrection |
Computes corrections to hypernetted-chain approximations of B4 and B5 for a helium pair potential.
|
| VirialHePCKLJSCHNCCorrection.VirialLJParam |
Inner class for parameters
|
| VirialHePCKLJSPYCorrection |
Computes corrections to Percus-Yevick approximations of B4 and B5 for a helium pair potential.
|
| VirialHePCKLJSPYCorrection.VirialLJParam |
Inner class for parameters
|
| VirialHePCKLJSTempDeriv |
Computes first or second temperatures (see firstDerivative variable) of additive virial coefficients using the
ab initio pair potential for helium from Przybytek et al.
|
| VirialHePCKLJSTempDeriv.VirialParam |
Inner class for parameters
|
| VirialHePI |
Mayer sampling simulation
|
| VirialHePI_PotentialCorrection |
Mayer sampling simulation
|
| VirialHePI_PotentialCorrection.VirialHePIParam |
Inner class for parameters
|
| VirialHePI.VirialHePIParam |
Inner class for parameters
|
| VirialHePIGraphic |
Mayer sampling simulation
|
| VirialHePISysErr |
Mayer sampling simulation
|
| VirialHePISysErr.VirialHePIParam |
Inner class for parameters
|
| VirialHePIXC |
Mayer sampling simulation for alkanes using the TraPPE force field.
|
| VirialHePIXC.VirialHePIParam |
Inner class for parameters
|
| VirialHePIXCEven |
MSMC calculation for the "even" exchange component of helium-4 virial coefficients.
|
| VirialHePIXCEven.VirialHePIParam |
Inner class for parameters
|
| VirialHePIXCOdd |
MSMC calculation for pieces of the "odd" exchange component of helium-4 virial coefficients.
|
| VirialHePIXCOdd.VirialHePIParam |
Inner class for parameters
|
| VirialHePYCorrection |
Computes corrections to Percus-Yevick approximations of B4 and B5 for a helium pair potential.
|
| VirialHePYCorrection.VirialHePYCParam |
Inner class for parameters
|
| VirialHeSC |
Computes virial coefficients for a helium pair potential.
|
| VirialHeSC.VirialHePYCParam |
Inner class for parameters
|
| VirialHS |
Calculation for virial coefficients of hard spheres
|
| VirialHS.VirialHSParam |
Inner class for parameters
|
| VirialHSBinMultiThreaded |
Calculation for virial coefficients of hard spheres
|
| VirialHSBinMultiThreaded.DooDad | |
| VirialHSBinMultiThreaded.SimulationWorker | |
| VirialHSBinMultiThreaded.VirialHSBinParam |
Inner class for parameters
|
| VirialHSMixture |
Calculation for virial coefficients of hard sphere mixture
|
| VirialHSMixture.VirialHSParam |
Inner class for parameters
|
| VirialHSMixtureOverlap |
Calculation for virial coefficients of hard sphere mixture
|
| VirialHSMixtureOverlap.VirialHSParam |
Inner class for parameters
|
| VirialHSOrC |
Overlap sampling simulation to compute c(r) for HS
|
| VirialHSOrC.VirialLJrParam |
Inner class for parameters
|
| VirialLJ |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialLJ.VirialLJParam |
Inner class for parameters
|
| VirialLJBridge |
MSMC computations (via overlap sampling) of the bridge diagram(s) within the
f-bond-only formulation.
|
| VirialLJBridge.VirialLJParam |
Inner class for parameters
|
| VirialLJCHNCCorrection |
LJ simulation using Mayer sampling to evaluate corrections to the HNC(c) approximations to B4 and B5
|
| VirialLJCHNCCorrection.VirialLJParam |
Inner class for parameters
|
| VirialLJD |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialLJD.VirialLJParam |
Inner class for parameters
|
| VirialLJDU |
LJ simulation using Mayer sampling to evaluate cluster integrals.
|
| VirialLJDU.VirialLJParam |
Inner class for parameters
|
| VirialLJMultiOverlap |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialLJMultiOverlap.VirialMixParam |
Inner class for parameters
|
| VirialLJOrC |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialLJOrC.VirialLJrParam |
Inner class for parameters
|
| VirialLJOrICPYC |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialLJOrICPYC.VirialLJrParam |
Inner class for parameters
|
| VirialLJPT |
LJ simulation using Mayer sampling to evaluate cluster integrals
|
| VirialLJPT.VirialLJParam |
Inner class for parameters
|
| VirialLJPYCorrection |
LJ simulation using Mayer sampling to evaluate corrections to the PY(c) approximations to B4 and B5
|
| VirialLJPYCorrection.VirialLJParam |
Inner class for parameters
|
| VirialLJSeries |
LJ simulation using Mayer sampling to integrals that show up in series
expansion.
|
| VirialLJSeries.VirialLJParam |
Inner class for parameters
|
| VirialMethaneEH |
TraPPE-EH methane, CH4
Mayer sampling to evaluate cluster integrals
|
| VirialMethaneEH.VirialMethaneParam |
Inner class for parameters
|
| VirialN2 | |
| VirialN2.VirialN2Param |
Inner class for parameters
|
| VirialN2AlkaneEHMix |
Mayer sampling simulation for N2(rigid, TraPPE)-alkanes(TraPPE-EH) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
rigid diagrams and flex diagrams are calculated respectively(Bij = Bij[flexID=-1] + Bij[flexID=1])
|
| VirialN2AlkaneEHMix.VirialMixParam |
Inner class for parameters
|
| VirialN2AlkaneUAMix |
Mayer sampling simulation for N2(rigid, TraPPE)-alkanes(TraPPE-UA) mixture
Martin and Siepmann, JPC(B) 102, 2569-2577 (1998)
eovererr can be used
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
see "VirialN2AlkaneUARigid" B11 code(use rigid mix diagram)
rigid diagrams and flex diagrams are calculated respectively(Bij = Bij[flexID=-1] + Bij[flexID=1])
|
| VirialN2AlkaneUAMix.VirialMixParam |
Inner class for parameters
|
| VirialN2AlkaneUARigid |
cross virial coefficients of mixture of N2 and alkanes(TraPPE-UA)
no flexible diagrams, just rigid diagrams
just for B11, see "VirialN2AlkaneMix" for flexible corrections
N2:use CO2EMP, C<==> "A", O<==>"N"
|
| VirialN2AlkaneUARigid.VirialMixParam |
Inner class for parameters
|
| VirialN2CH4Mix |
Mayer sampling simulation for N2(rigid, TraPPE)-CH4(TraPPE-EH) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
rigid diagrams
|
| VirialN2CH4Mix.VirialMixParam |
Inner class for parameters
|
| VirialN2CH4UAMix |
Mayer sampling simulation for N2(rigid, TraPPE)-CH4(rigid, TraPPE-UA) mixture
cross virial coefficients
Using VirialDiagramMix2 to generate diagrams
rigid diagrams only since both of the components are rigid
|
| VirialN2CH4UAMix.VirialMixParam |
Inner class for parameters
|
| VirialN2PI | |
| VirialN2PI.VirialN2Param |
Inner class for parameters
|
| VirialN2TraPPE |
TraPPE N2 model
Potoff and Siepmann.
|
| VirialN2TraPPE.VirialN2Param |
Inner class for parameters
|
| VirialNaphthaleneTraPPE |
TraPPE Naphthalene model , pure
LJ no electrostatic
Mayer sampling to evaluate cluster integrals
reference: TraPPE 4, Siepmann
|
| VirialNaphthaleneTraPPE.VirialNaphthaleneTraPPEParam |
6
Inner class for parameters
|
| VirialO2 | |
| VirialO2.VirialO2Param |
Inner class for parameters
|
| VirialO2PI | |
| VirialO2PI.VirialO2Param |
Inner class for parameters
|
| VirialPh464 |
Phenanthrene model , pure
support for CO2/phenanthrene mixture calculation
3 site model from Iwai this is 464 model
Mayer sampling to evaluate cluster integrals
|
| VirialPh464.VirialPh3site464Param |
6
Inner class for parameters
|
| VirialPh545 |
Phenanthrene model , pure
support for CO2/phenanthrene mixture calculation
3 site model from Iwai this is 545 model
Mayer sampling to evaluate cluster integrals
|
| VirialPh545.VirialPh3site545Param |
6
Inner class for parameters
|
| VirialPhenanthreneTraPPE |
TraPPE phenanthrene model , pure
LJ no electrostatic
Mayer sampling to evaluate cluster integrals
reference: TraPPE 4, Siepmann
|
| VirialPhenanthreneTraPPE.VirialPhenanthreneTraPPEParam |
Inner class for parameters
|
| VirialPolyhedra |
Calculation for virial coefficients of hard spheres
|
| VirialPolyhedra.DataProcessorR2 | |
| VirialPolyhedra.VirialHSParam |
Inner class for parameters
|
| VirialPolyhedra2 |
Calculation for virial coefficients of hard spheres
|
| VirialPolyhedra2.DataProcessorR2 | |
| VirialPolyhedra2.VirialHSParam |
Inner class for parameters
|
| VirialRowleyAlcohol |
Mayer-sampling MC simulation for methanol or ethanol using the potentials published in:
R.L.
|
| VirialRowleyAlcohol.VirialParam |
Inner class for parameters
|
| VirialSF6LJAlkaneUAMix |
Mayer sampling simulation for SF6(rigid, LJ sphere)-alkanes(TraPPE-UA) mixture cross virial coefficients
eovererr can be used
Using VirialDiagramMix2 to generate diagrams
rigid diagrams and flex diagrams are calculated respectively(Bij = Bij[flexID=-1] + Bij[flexID=0])
|
| VirialSF6LJAlkaneUAMix.VirialMixParam |
Inner class for parameters
|
| VirialSQWBinMultiRecalcW |
Calculation for virial coefficients of hard spheres
|
| VirialSQWBinMultiRecalcW.VirialHSParam |
Inner class for parameters
|
| VirialSQWBinMultiThreaded |
Calculation for virial coefficients of hard spheres
|
| VirialSQWBinMultiThreaded.SimulationWorker | |
| VirialSQWBinMultiThreaded.VirialHSBinParam |
Inner class for parameters
|
| VirialSQWRecalcSmallMem |
Calculation for virial coefficients of hard spheres
|
| VirialSQWRecalcSmallMem.VirialHSParam |
Inner class for parameters
|
| VirialSW |
SW simulation using Mayer sampling to evaluate cluster integrals
|
| VirialSW.VirialSWParam |
Inner class for parameters
|
| VirialSwsPT | |
| VirialSwsPT.VirialSiepmannSpheresParam |
Inner class for parameters
|
| VirialSWWE | |
| VirialSWWE.VirialSWWEParam |
Inner class for parameters
|
| VirialTraPPE |
Compute pure, binary, ternary and quaternary mixture virial coefficients using overlap sampling simulations
for some molecules using the TraPPE force fields.
|
| VirialTraPPE.TraPPEParams |
Inner class for TraPPE Parameters
|
| VirialTraPPE.VirialParam |
Inner class for parameters
|
| VirialTraPPEAlcohol |
Mayer-sampling MC simulation for methanol or ethanol using the TraPPE model: http://www.chem.umn.edu/groups/siepmann/trappe/intro.php
Set species, model (with or without point charges), virial-coefficent type (B2, B3, etc.),
and temperature in VirialParam() method at bottom of file.
|
| VirialTraPPEAlcohol.VirialParam |
Inner class for parameters
|
| VirialWaterOverlap |
Generic simulation using Mayer sampling to evaluate cluster integrals
|
| Enum | Description |
|---|---|
| VirialHePI.FlexApproach | |
| VirialHePI.PotentialChoice | |
| VirialHePISysErr.FlexApproach | |
| VirialHSOrC.PotentialChoice | |
| VirialLJOrC.PotentialChoice |