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  • UseCase1_vmd

Last edited by Markus Rampp Apr 18, 2016
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UseCase1_vmd

Interactive graphical analysis with VMD

connect to pRVS

as described here

Start VMD

~>module load vmd
~>vglrun vmd

Instructions for working with the GUI

(assessment of UseCase1 is work in progress)

vmd_screenshot1

  • 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)

vmd_screenshot1

vmd_screenshot1

vmd_screenshot1

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