File size: 839 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 | SimulationType MonteCarlo
NumberOfCycles 10000
NumberOfInitializationCycles 1000
PrintEvery 1000
Forcefield Dubbeldam2007FlexibleIRMOF-1
ChargeMethod Ewald
EwaldPrecision 1e-6
Framework 0
FrameworkName IRMOF-1
UnitCells 1 1 1
ExternalTemperature 298.0
ExternalPressure 5000000.0
NumberOfGrids 2
GridTypes C_co2 O_co2
SpacingVDWGrid 0.1
SpacingCoulombGrid 0.1
UseTabularGrid yes
Component 0 MoleculeName CO2
MoleculeDefinition ExampleDefinitions
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
SwapProbability 1.0
CreateNumberOfMolecules 0
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