UseCase1_vmd

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Interactive graphical analysis with VMD

~>module load vmd
~>vglrun vmd

(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)