File size: 957 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 | SimulationType MonteCarlo
NumberOfCycles 500000
NumberOfInitializationCycles 5000
PrintEvery 100
RestartFile no
ChargeMethod Ewald
Forcefield ExampleZeolitesForceField
RemoveAtomNumberCodeFromLabel yes
Framework 0
FrameworkName ERI_SI
UnitCells 3 3 3
HeliumVoidFraction 0.297146
ExternalTemperature 433
ExternalPressure 0.0
ComputeDensityProfile3DVTKGrid yes
WriteDensityProfile3DVTKGridEvery 5000
DensityProfile3DVTKGridPoints 150 150 150
AverageDensityOverUnitCellsVTK yes
DensityAveragingTypeVTK UnitCell
Component 0 MoleculeName methane
MoleculeDefinition ExampleDefinitions
IdealGasRosenbluthWeight 1.0
FugacityCoefficient 1.0
TranslationProbability 1.0
ReinsertionProbability 1.0
CreateNumberOfMolecules 32
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