| SimulationType Minimization |
| NumberOfCycles 1000 |
| NumberOfInitializationCycles 100 |
| PrintEvery 1 |
| RestartFile no |
|
|
| MaximumNumberOfMinimizationSteps 2000 |
| RMSGradientTolerance 1e-6 |
| MaxGradientTolerance 1e-6 |
|
|
| Ensemble NVT |
|
|
| ChargeMethod Ewald |
| Forcefield Local |
| CutOffVDW 11.8 |
| RemoveAtomNumberCodeFromLabel no |
|
|
| Framework 0 |
| FrameworkName ITQ-29 |
| UseChargesFromCIFFile yes |
| UnitCells 2 2 2 |
| ExternalTemperature 300.0 |
| Movies yes |
| WriteMoviesEvery 1 |
|
|
| Component 0 MoleculeName CO2 |
| MoleculeDefinition Local |
| BlockPockets yes |
| BlockPocketsFilename ITQ-29 |
| FugacityCoefficient 1.0 |
| TranslationProbability 1.0 |
| RotationProbability 1.0 |
| ReinsertionProbability 1.0 |
| CreateNumberOfMolecules 1 |
|
|
|
|
