File size: 1,485 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 | SimulationType MonteCarlo
NumberOfCycles 10000000000
NumberOfInitializationCycles 1000
PrintEvery 5000
Forcefield ExampleZeolitesForceField
Framework 0
FrameworkName LTA_SI
ShiftUnitCells 0.0 0.0 0.0
UnitCells 1 1 1
ExternalTemperature 600.0
ComputePositionHistogram yes
WritePositionHistogramEvery 10000
component 0 MoleculeName methane
MoleculeDefinition ExampleDefinitions
BiasingProfile Profile.dat
BiasingMethod Umbrella
BiasingDirection A
BlockPockets yes
BlockPocketsFileName LTA_SI
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CreateNumberOfMolecules 1
component 1 MoleculeName methane
MoleculeDefinition ExampleDefinitions
BlockPockets yes
BlockPocketsFileName LTA_SI
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CreateNumberOfMolecules 0
|