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!
It would be best if you could upload your simulation files including force field definition (force_field.def or force_field_mixing_rules.def), pseudo_atoms.def, framework.cif, helium.def and simulation.input so that possible repliers can try to reproduce your error. Currently I would suggest checking the definition of He atom in the force_field.def, force_field_mixing_rules.def, pseudo_atoms.def and helium.def. RASPA documentation has provided an example about how to simulate the helium void-fraction of a structure (https://github.com/iRASPA/RASPA2/blob/6498ab1eec9c8e0f063dcd0d71dd7add372c529b/Docs/Examples/examples.tex#L4078). Maybe you can use that example as a reference.