File size: 1,212 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 | SimulationType MD
NumberOfCycles 50000000000000
NumberOfInitializationCycles 20000
NumberOfEquilibrationCycles 50000
PrintEvery 100000
PrintPropertiesEvery 100000
Ensemble NVT
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 0.0
ComputeMSD yes
PrintMSDEvery 100000
ComputeRDF yes
WriteRDFEvery 100000
RDFHistogramSize 300
RDFRange 10.0
ComputeVACF yes
WriteVACFEvery 100000
ComputeVACFConventional yes
WriteVACFConventionalEvery 100000
Component 0 MoleculeName methane
MoleculeDefinition Local
BlockPockets yes
BlockPocketsFilename ITQ-29
IdealGasRosenbluthWeight 1.0
FugacityCoefficient 1.0
TranslationProbability 1.0
ReinsertionProbability 1.0
CreateNumberOfMolecules 64
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