| SimulationType MC |
| NumberOfCycles 2500 |
| NumberOfInitializationCycles 5000 |
| NumberOfEquilibrationCycles 5000 |
| RestartFile no |
| PrintEvery 100 |
|
|
| ChargeMethod Ewald |
| Forcefield Local |
| CutOffVDW 9.0 |
| CutOffCoulomb 9.0 |
| EwaldPrecision 1e-5 |
|
|
| Box 0 |
| BoxLengths 34 34 34 |
| ExternalTemperature 573.0 |
| ExternalPressure 4e7 |
|
|
| Reaction 1 3 0 0 0 2 |
|
|
| ProbabilityCFCRXMCLambdaChangeMove 1.0 |
| VolumeChangeProbability 0.1 |
|
|
| Component 0 MoleculeName N2 |
| MoleculeDefinition Local |
| LnPartitionFunction 208.188 |
| TranslationProbability 40.0 |
| RotationProbability 53.9 |
| ReinsertionProbability 5.0 |
| CreateNumberOfMolecules 7 |
|
|
| Component 1 MoleculeName H2 |
| MoleculeDefinition Local |
| LnPartitionFunction 93.9084 |
| TranslationProbability 40.0 |
| RotationProbability 53.9 |
| ReinsertionProbability 5.0 |
| CreateNumberOfMolecules 21 |
|
|
| Component 2 MoleculeName NH3 |
| MoleculeDefinition Local |
| LnPartitionFunction 253.69 |
| TranslationProbability 40.0 |
| RotationProbability 53.9 |
| ReinsertionProbability 5.0 |
| CreateNumberOfMolecules 146 |
|
|
