File size: 690 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 | SimulationType PSD
NumberOfCycles 50000
NumberOfInitializationCycles 0
PrintEvery 1000
Forcefield Local
CutOff 11.8
Framework 0
FrameworkName ITQ-29
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile yes
UnitCells 2 2 2
ExternalTemperature 298.0
PSDProbeDistance Sigma
WritePSDHistogramEvery 100
PSDHistogramSize 2500
PSDRange 10.0
Component 0 MoleculeName methane
MoleculeDefinition Local
BlockPockets yes
BlockPocketsFilename ITQ-29
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