File size: 1,874 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 48 49 50 51 52 53 54 55 56 57 58 59 | SimulationType MonteCarlo
NumberOfCycles 25000
NumberOfInitializationCycles 0
NumberOfEquilibrationCycles 25000
RestartFile no
PrintEvery 5000
ChargeMethod none
Forcefield local
CutOff 12.0
EwaldPrecision 1e-6
Box 0
BoxLengths 150 150 150
ExternalTemperature 450.0
ExternalPressure 101300.0
CutOff 14.0
ComputeNumberOfMoleculesHistogram yes
WriteNumberOfMoleculesHistogramEvery 5000
Reaction 2 0 0 0 0 1 0 1
Reaction 0 0 0 1 0 0 1 0
ProbabilityCFCRXMCLambdaChangeMove 1.0
VolumeChangeProbability 0.1
Component 0 MoleculeName propene
MoleculeDefinition Local
LnPartitionFunction 87.1384
TranslationProbability 35.0
RotationProbability 53.9
ReinsertionProbability 10.0
CreateNumberOfMolecules 400
Component 1 MoleculeName ethene
MoleculeDefinition Local
LnPartitionFunction 82.0298
TranslationProbability 35.0
RotationProbability 53.9
ReinsertionProbability 10.0
CreateNumberOfMolecules 0
Component 2 MoleculeName cis-2-butene
MoleculeDefinition Local
LnPartitionFunction 89.0386
TranslationProbability 35.0
RotationProbability 53.9
ReinsertionProbability 10.0
CreateNumberOfMolecules 0
Component 3 MoleculeName trans-2-butene
MoleculeDefinition Local
LnPartitionFunction 89.4937
TranslationProbability 35.0
RotationProbability 53.9
ReinsertionProbability 10.0
CreateNumberOfMolecules 0
|