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