File size: 801 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 32 33 | 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
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