File size: 775 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 MolecularDynamics
NumberOfCycles 10000
NumberOfEquilibrationCycles 10000
PrintEvery 1000
RestartFile no
Ensemble MuVT
Forcefield Dubbeldam2007FlexibleIRMOF-1
CutOff 12.0
Movies yes
WriteMoviesEvery 10000
Framework 0
FrameworkName IRMOF-1
HeliumVoidFraction 0.801937
UnitCells 1 1 1
ExternalTemperature 298.0
ExternalPressure 3000000.0
FlexibleFramework yes
FrameworkDefinitions Dubbeldam2007FlexibleIRMOF-1
Component 0 MoleculeName CO2
MoleculeDefinition ExampleDefinitions
IdealGasRosenbluthWeight 1.0
SwapProbability 1.0
CreateNumberOfMolecules 1
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