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Messages - John Walker

#1
大佬,你会了吗?
#2
General / iRASPA cannot display the density map
May 29, 2024, 09:16:10 AM
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