| SimulationType MonteCarlo |
| NumberOfCycles 25000 |
| NumberOfInitializationCycles 0 |
| NumberOfEquilibrationCycles 25000 |
| RestartFile no |
| PrintEvery 5000 |
|
|
| ChargeMethod none |
| Forcefield local |
| CutOff 12.0 |
| EwaldPrecision 1e-6 |
|
|
| Box 0 |
| BoxLengths 150 150 150 |
| ExternalTemperature 450.0 |
| ExternalPressure 101300.0 |
| CutOff 14.0 |
|
|
| ComputeNumberOfMoleculesHistogram yes |
| WriteNumberOfMoleculesHistogramEvery 5000 |
|
|
| Reaction 2 0 0 0 0 1 0 1 |
| Reaction 0 0 0 1 0 0 1 0 |
|
|
| ProbabilityCFCRXMCLambdaChangeMove 1.0 |
| VolumeChangeProbability 0.1 |
|
|
| Component 0 MoleculeName propene |
| MoleculeDefinition Local |
| LnPartitionFunction 87.1384 |
| TranslationProbability 35.0 |
| RotationProbability 53.9 |
| ReinsertionProbability 10.0 |
| CreateNumberOfMolecules 400 |
|
|
| Component 1 MoleculeName ethene |
| MoleculeDefinition Local |
| LnPartitionFunction 82.0298 |
| TranslationProbability 35.0 |
| RotationProbability 53.9 |
| ReinsertionProbability 10.0 |
| CreateNumberOfMolecules 0 |
|
|
| Component 2 MoleculeName cis-2-butene |
| MoleculeDefinition Local |
| LnPartitionFunction 89.0386 |
| TranslationProbability 35.0 |
| RotationProbability 53.9 |
| ReinsertionProbability 10.0 |
| CreateNumberOfMolecules 0 |
|
|
| Component 3 MoleculeName trans-2-butene |
| MoleculeDefinition Local |
| LnPartitionFunction 89.4937 |
| TranslationProbability 35.0 |
| RotationProbability 53.9 |
| ReinsertionProbability 10.0 |
| CreateNumberOfMolecules 0 |
|
|
