| SimulationType MonteCarlo |
| NumberOfCycles 10000000000 |
| NumberOfInitializationCycles 1000 |
| PrintEvery 5000 |
|
|
| Forcefield ExampleZeolitesForceField |
|
|
| Framework 0 |
| FrameworkName LTA_SI |
| ShiftUnitCells 0.0 0.0 0.0 |
| UnitCells 1 1 1 |
| ExternalTemperature 600.0 |
|
|
| ComputePositionHistogram yes |
| WritePositionHistogramEvery 10000 |
|
|
| component 0 MoleculeName methane |
| MoleculeDefinition ExampleDefinitions |
| BiasingProfile Profile.dat |
| BiasingMethod Umbrella |
| BiasingDirection A |
| BlockPockets yes |
| BlockPocketsFileName LTA_SI |
| TranslationProbability 1.0 |
| RotationProbability 1.0 |
| ReinsertionProbability 1.0 |
| CreateNumberOfMolecules 1 |
|
|
| component 1 MoleculeName methane |
| MoleculeDefinition ExampleDefinitions |
| BlockPockets yes |
| BlockPocketsFileName LTA_SI |
| TranslationProbability 1.0 |
| RotationProbability 1.0 |
| ReinsertionProbability 1.0 |
| CreateNumberOfMolecules 0 |
|
|
