| SimulationType MC |
| NumberOfCycles 5000000000000 |
| NumberOfInitializationCycles 20000 |
| PrintEvery 100000 |
| PrintPropertiesEvery 100000 |
|
|
| Forcefield GenericZeolites |
| CutOffVDW 11.8 |
|
|
| Framework 0 |
| FrameworkName ITQ-29 |
| RemoveAtomNumberCodeFromLabel yes |
| UseChargesFromCIFFile yes |
| UnitCells 2 2 2 |
| HeliumVoidFraction 0.401506 |
| ExternalTemperature 300.0 |
| ExternalPressure 0.0 |
|
|
| Component 0 MoleculeName methane |
| MoleculeDefinition Generic |
| BlockPockets yes |
| BlockPocketsFilename ITQ-29 |
| IdealGasRosenbluthWeight 1.0 |
| FugacityCoefficient 1.0 |
| ComputeFreeEnergyProfile yes |
| WriteFreeEnergyProfileEvery 5000 |
| TranslationProbability 1.0 |
| RotationProbability 1.0 |
| ReinsertionProbability 1.0 |
| CreateNumberOfMolecules 32 |
|
|
