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!
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