... | ... | @@ -12,42 +12,41 @@ establish a TurboVNC connection to the MPCDF remote visualization service [[as d |
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~>vglrun vmd
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```
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### Instructions for working with the GUI (_assessment of UseCase1 is work in progress_)
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### Instructions for working with the GUI
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(_assessment of UseCase1 is work in progress_)
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1. predefine some default view and enable comprehensive analysis work
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* predefine some default view and enable comprehensive analysis work
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flows for the user (Fig 1).
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- save and load views.
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- use different graphic representations - points, bonds, `VDW'
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- atoms as spheres
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2. basic user interaction:
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a) start, pause, continue time evolution
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- load different molecules and switch between them (screenshots
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04 and 05).
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* basic user interaction:
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* start, pause, continue time evolution
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- load different molecules and switch between them
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- no default "player" functionality like in VisIt or ParaView
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b) rotate, transfer, zoom in or out, change the number of shown unit
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cells
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- all works
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* rotate, transfer, zoom in or out, change the number of shown unit
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cells (_works_)
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c) determine species type and atom number by clicking the sphere
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* determine species type and atom number by clicking the sphere
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representing that atom
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- types of analysis (Figs 2,3,4) but from the menu and not by simply clicking on the atom. The window is not
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- different types of analysis (Figs 2,3,4) but from the menu and not by simply clicking on the atom. The window is not
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interactive.
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d) change the iso-value for the density, colour scale for the
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volumetric data
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- not yet identified
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* change the iso-value for the density, colour scale for the
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volumetric data (_not yet identified_)
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* calculate the density integral within a 3D box selection (_not yet identified_)
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* display distances, angles, and dihedral angles by selecting atoms (_not yet identified_)
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* interactively replicate the unit cell (_not yet identified_)
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4. calculate the density integral within a 3D box selection
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- not yet identified
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5. display distances, angles, and dihedral angles by selecting atoms
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- not yet identified
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6. interactively replicate the unit cell
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- not yet identified
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