VMD-L Mailing List

From: Ignacio Fernández Galván (jellby_at_yahoo.com)
Date: Fri Oct 23 2009 - 09:29:32 CDT

--- On Fri, 23/10/09, saam <saam_at_ks.uiuc.edu> wrote:

> Tell us exactly where you got stuck. I hope you are working under
> Linux, other wise you have no chance I think. Have you seen The
> instructions how to compile plugins in the programmers manual? Which
> step doesn't work for you?

Well, I've since managed to compile the plugin and make VMD use it. The main problem, it seems, is I had to increase the version number of the plugin in order for VMD to use the dynamic one instead of the built-in static version. I found that in a maillist message, but I don't think it's in the programmers docs.

> Note that the plugins have no influence on the representations. They
> only populate data structures in VMD. In order for the Orbital rep to
> work the basisset and wavefunction coefficient data have to be
> present.

Yes, I'm aware of that.

> A future version of VMD might have a more sophisticated
> Orbital rep that allows you to select both signs at once.

That's basically what I meant, I was kindly asking for this more sophisticated rep ;)

> > - Create cube files with the amplitude and its
> > absolute value. Use the second in an isosurface
> > representation, coloured by valume with the first. This has
> > all the shortcomings of cube files, and requires
> > preprocessing and GLSL capable display.
>
> You can do that but it's a pain.

Indeed. But since currently VMD cannot read orbitals from Molden files, I have to create the cube files anyway.

> My understanding from your previous emails is that you are considering
> to develop a molden plugin. I will help you with this. Currently I'm
> working on a simple example of a QM plugin that can be used as a
> template for other plugins. Should be done in a few days hopefully.
> Meanwhile you should figure out how to compile the plugins. As I said
> above, tell us exactly wha you are doing and where you get stuck. Then
> we can help.

Thanks for that. My goal now is just "improving" the molden plugin to make it read the *.molden files as generated by the Molcas package, so it won't be a full-fledged molden plugin. But I don't have too much time for that, and this is not high priority anyway; your QM plugin will probably be quite useful and make things easier, if I manage to write anything, it will take a bit longer.

Ignacio