File size: 837 Bytes
74e10df | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 | 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
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