| SimulationType MonteCarlo |
| NumberOfCycles 1000000 |
| NumberOfInitializationCycles 500000 |
| PrintEvery 5000 |
| RestartFile no |
|
|
| Forcefield Local |
| CutOffVDW 11.8 |
|
|
| Framework 0 |
| FrameworkName ITQ-29 |
| RemoveAtomNumberCodeFromLabel yes |
| UseChargesFromCIFFile yes |
| UnitCells 2 2 2 |
| HeliumVoidFraction 0.401506 |
| ExternalTemperature 300.0 |
| ExternalPressure 1000000.0 |
|
|
| Component 0 MoleculeName CO2 |
| MoleculeDefinition Local |
| BlockPockets yes |
| BlockPocketsFilename ITQ-29 |
| IdealGasRosenbluthWeight 1.0 |
| FugacityCoefficient 1.0 |
| MolFraction 0.5 |
| TranslationProbability 1.0 |
| RotationProbability 1.0 |
| ReinsertionProbability 1.0 |
| IdentityChangeProbability 1.0 |
| NumberOfIdentityChanges 2 |
| IdentityChangesList 0 1 |
| SwapProbability 1.0 |
| CreateNumberOfMolecules 0 |
|
|
| Component 1 MoleculeName methane |
| MoleculeDefinition Local |
| BlockPockets yes |
| BlockPocketsFilename ITQ-29 |
| IdealGasRosenbluthWeight 1.0 |
| FugacityCoefficient 1.0 |
| MolFraction 0.5 |
| TranslationProbability 1.0 |
| RotationProbability 1.0 |
| ReinsertionProbability 1.0 |
| IdentityChangeProbability 1.0 |
| NumberOfIdentityChanges 2 |
| IdentityChangesList 0 1 |
| SwapProbability 1.0 |
| CreateNumberOfMolecules 0 |
|
|
