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# Use case 1: ab-initio molecular simulations (FHI-aims) of the adsorption of a CO2 molecule on a CaO(001) surface
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# Use case 1: adsorption of a CO2 molecule on a CaO(001) surface
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## Data
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* ab-initio molecular simulations with FHI-aims
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* ca. 400 files (Gaussian cube, 1 per time step) with each:
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* 51x51x97 zones (electron density tabulated on an equidistant Cartesian grid)
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```
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## Interactive graphical analysis
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* [VisIT] (UseCase1_visit)
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* [ParaView] (UseCase1_paraview)
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* [VMD] (UseCase1_vmd)
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the following list of visualization tools is available on the pRVS and were tested with data from UseCase1 (follow the links for detailed instructions):
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* [VisIT](UseCase1_visit)
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* [ParaView](UseCase1_paraview)
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* [VMD](UseCase1_vmd)
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