Updated UseCase1_vmd (markdown) authored by Markus Rampp's avatar Markus Rampp
......@@ -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_)
![vmd_screenshot1](vmd_screenshot-1.png "Fig 1")
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
![vmd_screenshot1](vmd_screenshot-2.png "Fig 2")
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