File size: 1,104 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 | SimulationType MC
NumberOfCycles 5000000000000
NumberOfInitializationCycles 20000
PrintEvery 100000
PrintPropertiesEvery 100000
Forcefield GenericZeolites
CutOffVDW 11.8
Framework 0
FrameworkName ITQ-29
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile yes
UnitCells 2 2 2
HeliumVoidFraction 0.401506
ExternalTemperature 300.0
ExternalPressure 0.0
Component 0 MoleculeName methane
MoleculeDefinition Generic
BlockPockets yes
BlockPocketsFilename ITQ-29
IdealGasRosenbluthWeight 1.0
FugacityCoefficient 1.0
ComputeFreeEnergyProfile yes
WriteFreeEnergyProfileEvery 5000
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CreateNumberOfMolecules 32
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