| SimulationType MolecularDynamics |
| NumberOfCycles 10000 |
| NumberOfEquilibrationCycles 10000 |
| PrintEvery 1000 |
| RestartFile no |
|
|
| Ensemble MuVT |
|
|
| Forcefield Dubbeldam2007FlexibleIRMOF-1 |
| CutOff 12.0 |
|
|
| Movies yes |
| WriteMoviesEvery 10000 |
|
|
| Framework 0 |
| FrameworkName IRMOF-1 |
| HeliumVoidFraction 0.801937 |
| UnitCells 1 1 1 |
| ExternalTemperature 298.0 |
| ExternalPressure 3000000.0 |
|
|
| FlexibleFramework yes |
| FrameworkDefinitions Dubbeldam2007FlexibleIRMOF-1 |
|
|
| Component 0 MoleculeName CO2 |
| MoleculeDefinition ExampleDefinitions |
| IdealGasRosenbluthWeight 1.0 |
| SwapProbability 1.0 |
| CreateNumberOfMolecules 1 |
|
|
