Dear RASPA community,
I wonder if anyone has attempted to compute PSD for a porous framework with mobile cations (e.g. cation-exchanged zeolites)?
I have tried to do this for NaY zeolite with mobile Na cations. I have successfully set up a MC simulation that runs perfectly and computes PSD at every few steps (please see an example of my input file below ).
However, I wonder if RASPA takes into account mobility of cations in its calculation of the PSD in such cases? (i.e. PSD must be slightly different every time that cations move around and be averaged at the end).
My input file:
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SimulationType MC
NumberOfCycles 10000
NumberOfInitializationCycles 0
PrintEvery 100
PrintPropertiesEvery 100
RestartFile yes
Forcefield local
CutOffVDW 24.0
ChargeMethod Ewald
CutOffChargeCharge 24.0
EwaldPrecision 1e-6
Framework 0
FrameworkName NaY
UseChargesFromCIFFile yes
UnitCells 2 2 2
ExternalTemperature 298
Movies yes
WriteMoviesEvery 100
ComputePSD yes
PSDProbeDistance Sigma
WritePSDHistogramEvery 100
PSDHistogramSize 100
PSDRange 10
Component 0 MoleculeName Na
MoleculeDefinition Na
TranslationProbability 1.0
ExtraFrameworkMolecule yes
CreateNumberOfMolecules 0
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Thank you in advance.