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Messages - alireza_hadi68

#1
General / helium void fraction
September 06, 2024, 01:17:00 PM
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!
#2
Dear Dr. Dubbeldam,

Thanks a lot for your helpful reply!
#3
Hello everyone,

I want to work on a database containing a large number of MOFs, and I need their gas adsorption data (in a defined temperature and pressure). I am not familiar with RASPA and I want to learn it. There are lots of papers using RASPA for this purpose. I have some questions about this:
How could I use RASPA for a large number of MOFs?
Are there any algorithms to do simulations automatically?
How long does it take to do a simulation for each MOF?
What are the system requirements for such simulations?

Your answer could really help me.  :-[

Thanks!
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