| SimulationType Minimization |
| NumberOfCycles 10 |
| NumberOfInitializationCycles 100 |
| RestartFile no |
| PrintEvery 100 |
|
|
| MaximumNumberOfMinimizationSteps 1000 |
| RMSGradientTolerance 1e-6 |
| MaxGradientTolerance 1e-6 |
|
|
| RemoveTranslationFromHessian no |
| RemoveRotationFromHessian no |
|
|
| Ensemble NVT |
|
|
| Forcefield ExampleMoleculeForceField |
| ChargeMethod Coulomb |
| CutOffCoulomb 15.0 |
|
|
| Box 0 |
| BoxLengths 30 30 30 |
| UnitCells 1 1 1 |
| ExternalTemperature 298.0 |
| Movies yes |
| WriteMoviesEvery 1 |
|
|
| Component 0 MoleculeName octane |
| MoleculeDefinition ExampleDefinitions |
| TranslationProbability 0.5 |
| RotationProbability 0.5 |
| ReinsertionProbability 0.5 |
| CreateNumberOfMolecules 1 |
|
|
