| SimulationType MD |
| NumberOfCycles 50000000000000 |
| NumberOfInitializationCycles 20000 |
| NumberOfEquilibrationCycles 50000 |
| PrintEvery 100000 |
| PrintPropertiesEvery 100000 |
|
|
| Ensemble NVT |
|
|
| 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 0.0 |
|
|
| ComputeMSD yes |
| PrintMSDEvery 100000 |
|
|
| ComputeRDF yes |
| WriteRDFEvery 100000 |
| RDFHistogramSize 300 |
| RDFRange 10.0 |
|
|
| ComputeVACF yes |
| WriteVACFEvery 100000 |
|
|
| ComputeVACFConventional yes |
| WriteVACFConventionalEvery 100000 |
|
|
| Component 0 MoleculeName methane |
| MoleculeDefinition Local |
| BlockPockets yes |
| BlockPocketsFilename ITQ-29 |
| IdealGasRosenbluthWeight 1.0 |
| FugacityCoefficient 1.0 |
| TranslationProbability 1.0 |
| ReinsertionProbability 1.0 |
| CreateNumberOfMolecules 64 |
|
|
