Author Topic: Cation Doping to a Structure and then Calculate Adsorption of Hydrogen  (Read 572 times)


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First of all, sorry for this noob question.

I have an user generated structure(CIF file). I want to dope some cation and then calculate the hydrogen storage capacity of the cation doped structure. I have prepared the following input file considering the "RASPA 2.0: Molecular Software Package for Adsorption and Diffusion in (Flexible) Nanoporous Materials" PDF file. I have a questions at this point.

Does this input file I prepared work for the purpose I intended? Or is there a fatal error?

Thank you very much for your time.

SimulationType                          MonteCarlo
NumberOfCycles                        25000
NumberOfInitializationCycles      10000
RestartFile                                no
PrintEvery                                1000
Forcefield                                 (Select based on structure)

Framework                    0
FrameworkName           (USER DEFINED STRUCTURE - CIF File)
UnitCells                       (Adjust considering cut-off and unitcell dimensions)
ExternalTemperature      (Temperature Kelvin)
ExternalPressure           (Pressure Pascal)

Component 0                MoleculeName                         (the cation to be doped)
                                   MoleculeDefinition                    TraPPE
                                   TranslationProbability                1.0
                                   RandomTranslationProbability    1.0
                                   ExtraFrameworkMolecule           yes
                                   CreateNumberOfMolecules        (according to the calculated percentage of doping)

Component 1                MoleculeName                          H2
                                   MoleculeDefinition                     TraPPE
                                   TranslationProbability                1.0
                                   ReinsertionProbability                1.0
                                   SwapProbability                        1.0
                                   ExtraFrameworkMolecule           no
                                   CreateNumberOfMolecules         0

David Dubbeldam

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Yes, the first component is then not changing it's number of molecules, while the second component is swapped in and out.