Author Topic: Error loading VTK output and lack of H on methane  (Read 879 times)

sundberg

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Error loading VTK output and lack of H on methane
« on: February 21, 2022, 07:56:49 AM »
Hi!
I'm playing around with RASPA, trying to make a movie/snapshot of methane adsorption in a metal-organic framework.
1. The output in Movies work, where I can visualize both the framework and the methane molecules using iRASPA. However. there are no hydrogen atoms on the methane molecules?
2. The output in the VTK folder is not readable in iRASPA, getting error 'Import failed, Cannot read VTK header (line: 910 file: iraspagui/mainwindow.cpp)'. Furthermore, the AdsorbateAtoms.vtk file is almost emtpy, no coordinates. Do I need to add a specific swith to the raspa input file to generate this?

I'm using raspa version 2.0.41, with iRASPA 2.2.5 running on Fedora. Thanks!


Code: [Select]
SimulationType                MonteCarlo
NumberOfCycles                10000
NumberOfInitializationCycles  10000
PrintEvery                    100
RestartFile                   no

Forcefield                    ExampleMOFsForceField
UseChargesFromCIFFile         yes

Framework 0
FrameworkName HKUST-1
UnitCells 3 3 3
HeliumVoidFraction 0.16
ExternalTemperature 300.0
ExternalPressure 10000 25000 50000 75000 100000 500000 1000000 5000000 75000000 100000000 125000000 150000000 175000000 200000000 225000000 250000000
Movies yes
WriteMoviesEvery 100

Component 0 MoleculeName             methane
            MoleculeDefinition       ExampleDefinitions
            TranslationProbability   0.5
            ReinsertionProbability   0.5
            SwapProbability          1.0
            CreateNumberOfMolecules  0

David Dubbeldam

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Re: Error loading VTK output and lack of H on methane
« Reply #1 on: March 14, 2022, 06:53:50 PM »
1) Methane is often modeled as a united-atom (a single bead).
2) The VTK output that can be read by iRASPA is a VTK density-file (see 'ComputeDensityProfile3DVTKGrid').