NOMAD use case 1: adsorption of a CO2 molecule on a CaO(001) surface
ab-initio molecular simulations with FHI-aims
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
location of the data on MPCDF's pRVS:
Interactive graphical analysis
The following list of visualization tools is available on the pRVS. All tools were tested with data from UseCase1. Preconfigured visualization "sessions" (or "states") are available for all tools.
Please follow the hyperlinks to the respective tools to obtain detailed instructions on how to connect to the pRVS and get access to the preconfigured "sessions" which allow to conveniently load the data and start from a prepared visualization state. The figure shows a screenshot of the remote desktop provided by the pRVS. On the top left, three launchers for the preconfigured "sessions" with VisIT, ParaView, and VMD are shown. After an initial preparation step (follow the hyperlinks) the session can be started on the remote desktop by simply double clicking on the launcher. Alternatively, the commandline (window on the top right) can be used to start applications manually.