|
|
#Use case 1
|
|
|
|
|
|
### data and context
|
|
|
ab-initio molecular simulations adsorption dynamics of CO2 on a CaO(001) surface with the FHI-aims code
|
|
|
|
|
|
* ca. 400 files (Gaussian cube, 1 per time step) with each:
|
|
|
* 51x51x97 zones (electron density tabulated on an equidistant Cartesian grid)
|
|
|
* positions and identities of 35 atoms
|
|
|
|
|
|
## Interactive graphical analysis with VisIT
|
|
|
|
|
|
|
|
|
### prepare the preconfigured VisIt session for UseCase1
|
|
|
|
|
|
```
|
... | ... | @@ -28,3 +30,4 @@ click on the Desktop launcher named NOMAD-VIZ_UseCase1 |
|
|
### common analysis workflows
|
|
|
|
|
|
|
|
|
## Interactive graphical analysis with ParaView |
|
|
\ No newline at end of file |