| SimulationType MonteCarlo |
| NumberOfCycles 500000 |
| NumberOfInitializationCycles 5000 |
| PrintEvery 100 |
| RestartFile no |
|
|
| ChargeMethod Ewald |
| Forcefield ExampleZeolitesForceField |
| RemoveAtomNumberCodeFromLabel yes |
|
|
| Framework 0 |
| FrameworkName ERI_SI |
| UnitCells 3 3 3 |
| HeliumVoidFraction 0.297146 |
| ExternalTemperature 433 |
| ExternalPressure 0.0 |
| ComputeDensityProfile3DVTKGrid yes |
| WriteDensityProfile3DVTKGridEvery 5000 |
| DensityProfile3DVTKGridPoints 150 150 150 |
| AverageDensityOverUnitCellsVTK yes |
| DensityAveragingTypeVTK UnitCell |
|
|
| Component 0 MoleculeName methane |
| MoleculeDefinition ExampleDefinitions |
| IdealGasRosenbluthWeight 1.0 |
| FugacityCoefficient 1.0 |
| TranslationProbability 1.0 |
| ReinsertionProbability 1.0 |
| CreateNumberOfMolecules 32 |
|
|
