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Updated UseCase1_vmd (markdown)
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Apr 18, 2016
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Markus Rampp
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@@ -12,42 +12,41 @@ establish a TurboVNC connection to the MPCDF remote visualization service [[as d
~>vglrun vmd
```
### Instructions for working with the GUI (_assessment of UseCase1 is work in progress_)
### Instructions for working with the GUI
(_assessment of UseCase1 is work in progress_)

1.
predefine some default view and enable comprehensive analysis work
*
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
2.
basic user interaction:
a) start, pause, continue time evolution
-
load different molecules and switch between them (screenshots
04 and 05).
*
basic user interaction:
*
start, pause, continue time evolution
-
load different molecules and switch between them
-
no default "player" functionality like in VisIt or ParaView
b) rotate, transfer, zoom in or out, change the number of shown unit
cells
-
all works
*
rotate, transfer, zoom in or out, change the number of shown unit
cells (_works_)
c)
determine species type and atom number by clicking the sphere
*
determine species type and atom number by clicking the sphere
representing that atom
-
types of analysis (Figs 2,3,4) but from the menu and not by simply clicking on the atom. The window is not
-
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.
d) change the iso-value for the density, colour scale for the
volumetric data
-
not yet identified
*
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_)
4.
calculate the density integral within a 3D box selection
-
not yet identified
5.
display distances, angles, and dihedral angles by selecting atoms
-
not yet identified
6.
interactively replicate the unit cell
-
not yet identified

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