I have problem simulating helium void fraction in MOF. I used example code and revised it as follow:
SimulationType MonteCarlo
NumberOfCycles 500000
PrintEvery 10000
PrintPropertiesEvery 10000
Forcefield local
Framework 0
FrameworkName perfect_charge
UnitCells 2 2 2
ExternalTemperature 298.0
Component 0 MoleculeName helium
MoleculeDefinition local
WidomProbability 1.0
CreateNumberOfMolecules 0
but I have the error below:
ReturnPseudoAtomNumber: Error!!!! :He
I would greatly appreciate any assistance in resolving this issue.
Thanks!
SimulationType MonteCarlo
NumberOfCycles 500000
PrintEvery 10000
PrintPropertiesEvery 10000
Forcefield local
Framework 0
FrameworkName perfect_charge
UnitCells 2 2 2
ExternalTemperature 298.0
Component 0 MoleculeName helium
MoleculeDefinition local
WidomProbability 1.0
CreateNumberOfMolecules 0
but I have the error below:
ReturnPseudoAtomNumber: Error!!!! :He
I would greatly appreciate any assistance in resolving this issue.
Thanks!