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Messages - imaeda

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General / How to make snapshots
« on: September 26, 2020, 10:23:48 AM »
Dear Dr. Dubbeldam,

I simulated the adsorption of gas to MOF following the tutorial.
I could obtain an adsorption isotherm, but I don't understand how to make snapshots showing how molecules are adsorbed in the pores of the MOF at each pressure.
How can I solve this problem?


General / Surface area of MgMOF-74
« on: August 19, 2020, 05:43:51 AM »
Dear all,
I am trying to calculate surface area of MgMOF-74 following the tutorial.
Cif file of MgMOF-74 is in RASPA2-master>structures>mofs>cif.
However, the calculation result is 0.
How can I solve this problem?
The input file is:
SimulationType                  MonteCarlo
NumberOfCycles                2000
PrintEvery                         100
PrintPropertiesEvery          100
Forcefield                          local
Framework 0
FrameworkName MgMOF-74
UnitCells 2 2 5
ExternalTemperature 298.0
HeliumVoidFraction 0.908459
SurfaceAreaProbeDistance Sigma
Component 0 MoleculeName             N2
            MoleculeDefinition       TraPPE
            SurfaceAreaProbability   1.0
            CreateNumberOfMolecules  0

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