Dear:
I have recently been using MOF materials for methane adsorption, and have attempted to import VTK files generated by RASPA2.0.4 into the IRASPA software. I am only able to generate MOF structure diagrams, but not the methane diagrams. I imported using 'DensityProfile_methane' and 'COMDensityProfile_methane' from the VTK folder, and received the error 'Import failed, Cannot read VTK header (line: 910 file: iraspagui/mainwindow.cpp)'. Importing 'Framework_final.pdb' from the Movies folder does display the molecular structure, which confuses me. How can I produce a methane adsorption density map? I can do it with VisIt.
SimulationType MonteCarlo
NumberOfCycles 30000
NumberOfInitializationCycles 5000
PrintEvery 1000
ContinueAfterCrash no
#WriteBinaryRestartFileEvery 1000
ChargeMethod Ewald
EwaldPrecision 1e-6
Ensemble NVT
TimeStep 0.0005
Forcefield GenericMOFs
CutOffVDW 12
RemoveAtomNumberCodeFromLabel yes
Movies yes
WriteMoviesEvery 1000
RemoveAtomNumberCodeFromLabel yes
UseChargesFromCIFFile yes
Framework 0
FrameworkName HKUST-1
UnitCells 2 2 2
HeliumVoidFraction 0.39778
ExternalTemperature 298.15
ExternalPressure 1.0e+06
ComputeDensityProfile3DVTKGrid yes
WriteDensityProfile3DVTKGridEvery 1000
DensityProfile3DVTKGridPoints 150 150 150
AverageDensityOverUnitCellsVTK yes
DensityAveragingTypeVTK FullBox
Component 0 MoleculeName methane
MoleculeDefinition TraPPE
IdealGasRosenbluthWeight 1.0
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
##CBMCProbability 1.0
SwapProbability 1.0
CreateNumberOfMolecules 0
I have tried your input file, and both the 'DensityProfile_methane.vtk' and 'COMDensityProfile_methane.vtk' output files can be successfully imported into iRASPA. I suggest checking the versions of RASPA and iRASPA that you have installed. The latest version of RASPA is v2.0.47, so I doubt whether you really installed RASPA v2.0.4 (released in 2016) or it is just a typo. The VTK files generated by such an old version of RASPA might not be readable by iRASPA. I am not sure of the exact version of RASPA I am using, but it was at least released after 2022. I downloaded iRASPA from the Windows store, which was released in 2018. By the way, the lines Ensemble NVT
TimeStep 0.0005 in your input file seem unusual. From my understanding, these options are used for molecular dynamics simulations and should not be used in a Grand Canonical Monte Carlo simulation, so I commented these two lines when testing your input file.