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Thorsteinn Adalsteinsson
Unregistered guest
Posted on Saturday, January 28, 2012 - 10:56 pm:   

I have been looking to find ways to display multiple structures in the same window (overlay structures) and so-far I have been transferring the output.xyz structures into pdb format and then overlaying these to see what has changed. This is somewhat time-consuming (although cool when it works).

The WebMO viewer is very convenient viewer.

How much of a pain would it be to expand the viewer in such way that you can see multiple outputs?

An example would be to use tabs where you can view multiple jobs. The active tab would be the one that you rotate or manipulate, whereas other tabs would be ghosts behind the active-tab image.
This might also work when comparing calculation outputs from IR, NMR or UV-Vis calculations as well.

The bonds in the viewer are purely hypothetical as you have previously pointed out (see discussion about double bonds in benzene a while ago).
The viewer is still quite strict on the bond-rule and in some calculations it would be more useful to allow the "no-bond" or H-bond to be displayed.
An example of this would be to allow the user to define a bond as unique (red, or otherwise) in a meta-tag file in the program. Alternatively you could use some rules-of-thumbs to connect atoms (C-C bonds are rarely longer than 160 pm and C-H is usually no longer than 120pm, hydrogen bonds are often closer to 200pm etc). The reason for this request is purely from esthetic point of view, ultimately one does look at hybridization and orbital overlap to see the truer picture of the bond ...


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