File size: 1,444 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 | SimulationType MC
NumberOfCycles 2500
NumberOfInitializationCycles 5000
NumberOfEquilibrationCycles 5000
RestartFile no
PrintEvery 100
ChargeMethod Ewald
Forcefield Local
CutOffVDW 9.0
CutOffCoulomb 9.0
EwaldPrecision 1e-5
Box 0
BoxLengths 34 34 34
ExternalTemperature 573.0
ExternalPressure 4e7
Reaction 1 3 0 0 0 2
ProbabilityCFCRXMCLambdaChangeMove 1.0
VolumeChangeProbability 0.1
Component 0 MoleculeName N2
MoleculeDefinition Local
LnPartitionFunction 208.188
TranslationProbability 40.0
RotationProbability 53.9
ReinsertionProbability 5.0
CreateNumberOfMolecules 7
Component 1 MoleculeName H2
MoleculeDefinition Local
LnPartitionFunction 93.9084
TranslationProbability 40.0
RotationProbability 53.9
ReinsertionProbability 5.0
CreateNumberOfMolecules 21
Component 2 MoleculeName NH3
MoleculeDefinition Local
LnPartitionFunction 253.69
TranslationProbability 40.0
RotationProbability 53.9
ReinsertionProbability 5.0
CreateNumberOfMolecules 146
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