File size: 999 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 | SimulationType Minimization
NumberOfCycles 1000
NumberOfInitializationCycles 100
PrintEvery 1
RestartFile no
MaximumNumberOfMinimizationSteps 2000
RMSGradientTolerance 1e-6
MaxGradientTolerance 1e-6
Ensemble NVT
ChargeMethod Ewald
Forcefield Local
CutOffVDW 11.8
RemoveAtomNumberCodeFromLabel no
Framework 0
FrameworkName ITQ-29
UseChargesFromCIFFile yes
UnitCells 2 2 2
ExternalTemperature 300.0
Movies yes
WriteMoviesEvery 1
Component 0 MoleculeName CO2
MoleculeDefinition Local
BlockPockets yes
BlockPocketsFilename ITQ-29
FugacityCoefficient 1.0
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CreateNumberOfMolecules 1
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