Interactive graphical analysis with VMD
prepare the preconfigured VMD session for UseCase1
ssh hydra.rzg.mpg.de mkdir -p $HOME/Desktop cp /u/mjr/public/NOMAD-VIZ/UseCase1_VMD.desktop $HOME/Desktop
connect to pRVS
launch the preconfigured VMD session for UseCase1
double click on the Desktop launcher named NOMAD-VIZ_UseCase1_VMD
or start VMD manually on the commandline:
~>module load vmd ~>vglrun vmd -e /u/mjr/public/NOMAD-VIZ/UseCase1_VMD.vmd
(the -e ... option manually loads the preconfigured session for UseCase1 on the commandline)
Instructions for working with the GUI
(assessment of UseCase1 is work in progress)
predefine some default view and enable comprehensive analysis work flows for the user (Fig 1).
- save and load views.
- use different graphic representations - points, bonds, `VDW'
- atoms as spheres
basic user interaction:
- start, pause, continue time evolution
- load different molecules and switch between them
- no default "player" functionality like in VisIt or ParaView
rotate, transfer, zoom in or out, change the number of shown unit cells (works)
determine species type and atom number by clicking the sphere representing that atom
- different types of analysis (Figs 2,3,4) but from the menu and not by simply clicking on the atom. The window is not interactive.
- change the iso-value for the density, colour scale for the volumetric data (not yet identified)
calculate the density integral within a 3D box selection (not yet identified)
display distances, angles, and dihedral angles by selecting atoms (not yet identified)
interactively replicate the unit cell (not yet identified)