File size: 1,813 Bytes
74e10df | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 | SimulationType MonteCarlo
NumberOfCycles 1000000
NumberOfInitializationCycles 500000
PrintEvery 5000
RestartFile no
Forcefield Local
CutOffVDW 11.8
Framework 0
FrameworkName ITQ-29
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile yes
UnitCells 2 2 2
HeliumVoidFraction 0.401506
ExternalTemperature 300.0
ExternalPressure 1000000.0
Component 0 MoleculeName CO2
MoleculeDefinition Local
BlockPockets yes
BlockPocketsFilename ITQ-29
IdealGasRosenbluthWeight 1.0
FugacityCoefficient 1.0
MolFraction 0.5
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
SwapProbability 1.0
CreateNumberOfMolecules 0
Component 1 MoleculeName methane
MoleculeDefinition Local
BlockPockets yes
BlockPocketsFilename ITQ-29
IdealGasRosenbluthWeight 1.0
FugacityCoefficient 1.0
MolFraction 0.5
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
SwapProbability 1.0
CreateNumberOfMolecules 0
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