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helium void fraction

Started by alireza_hadi68, September 06, 2024, 01:17:00 PM

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alireza_hadi68

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!

Lingxiao Qin

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. Maybe you can use that example as a reference.