| SimulationType Minimization |
| MinimizationMethod Baker |
| NumberOfCycles 1 |
| RestartFile no |
| PrintEvery 1 |
|
|
| RemoveBondNeighboursFromLongRangeInteraction yes |
| RemoveBendNeighboursFromLongRangeInteraction yes |
| RemoveTorsionNeighboursFromLongRangeInteraction no |
|
|
| Ensemble NPTPR |
| NPTPRCellType RegularUpperTriangle |
|
|
| ComputeElasticConstants yes |
|
|
| Forcefield Nicholas |
| ChargeMethod Ewald |
| EwaldPrecision 1e-10 |
|
|
| Framework 0 |
| FrameworkName CHA_SI |
| RestrictFrameworkAtomsToBox yes |
| RemoveAtomNumberCodeFromLabel yes |
| ReplicaUnitCells 3 3 3 |
| ExternalTemperature 300.0 |
| Movies yes |
| WriteMoviesEvery 1 |
|
|
| FlexibleFramework yes |
| FrameworkDefinitions Nicholas |
|
|
