| SimulationType MonteCarlo |
| NumberOfCycles 10000 |
| NumberOfInitializationCycles 1000 |
| PrintEvery 1000 |
|
|
| Forcefield Dubbeldam2007FlexibleIRMOF-1 |
| ChargeMethod Ewald |
| EwaldPrecision 1e-6 |
|
|
| Framework 0 |
| FrameworkName IRMOF-1 |
| UnitCells 1 1 1 |
| ExternalTemperature 298.0 |
| ExternalPressure 5000000.0 |
|
|
| NumberOfGrids 2 |
| GridTypes C_co2 O_co2 |
| SpacingVDWGrid 0.1 |
| SpacingCoulombGrid 0.1 |
| UseTabularGrid yes |
|
|
| Component 0 MoleculeName CO2 |
| MoleculeDefinition ExampleDefinitions |
| TranslationProbability 1.0 |
| RotationProbability 1.0 |
| ReinsertionProbability 1.0 |
| SwapProbability 1.0 |
| CreateNumberOfMolecules 0 |
|
|
