| SimulationType PSD | |
| NumberOfCycles 50000 | |
| NumberOfInitializationCycles 0 | |
| PrintEvery 1000 | |
| Forcefield Local | |
| CutOff 11.8 | |
| Framework 0 | |
| FrameworkName ITQ-29 | |
| RemoveAtomNumberCodeFromLabel yes | |
| UseChargesFromCIFFile yes | |
| UnitCells 2 2 2 | |
| ExternalTemperature 298.0 | |
| PSDProbeDistance Sigma | |
| WritePSDHistogramEvery 100 | |
| PSDHistogramSize 2500 | |
| PSDRange 10.0 | |
| Component 0 MoleculeName methane | |
| MoleculeDefinition Local | |
| BlockPockets yes | |
| BlockPocketsFilename ITQ-29 | |