Interactive graphical analysis with VMD
connect to pRVS
Start VMD
~>module load vmd
~>vglrun vmd
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)