[CPMD-list] Recommendable visualization software?

[Veronika Brazdova]

Hi Henning,

I use Molekel (http://www.cscs.ch/molekel) for visualising results
of vibrational analysis. It can't handle periodic boundary conditions,
so that it will display only atoms which are explicitly specified in
the input file, but for vibrational analysis this does not matter.
It is a free software. It can also display changes in structure (e.g.
from an MD simulation), I think.

WebLab Viewer Pro 3.7 used to be distributed for free by Accelrys,
and it is a good tool for visualising crystals (it can read in
a .car file, but not a .xtl file). I am not sure whether it is
still available for download.

I put online a couple of scripts which I wrote for processing CPMD output.
You can download them from http://atrey.karlin.mff.cuni.cz/~verunka/CPMD.
The script cpmd2mkl.c is for CPMD -> Molekel conversion, cpmd2car for
creating .car files, etc. The file scripts.pdf contains documentation.

I know there is a nice tool called gOpenMol. If anyone has a script
which would produce a gOpenMol-readable file, I'd be glad to have it.

	Best regards

		Veronika Brazdova


On Fri, Jul 04, 2003 at 10:32:01AM +0200, Henning Heiberg-Andersen wrote:
> 
> Hi,
> 
> I am looking for software for visualizing both static and dynamic 
> CPMD results, and would be grateful for your recommendation(s).
> 
> Best regards,
> 
> Henning Heiberg-Andersen
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list

-- 
_______________________________________________________________________________

                             Veronika Brazdova
                Humboldt University, Institute of Chemistry, 
                   Brook-Taylor-Strasse 2, 12489, Berlin
                          vb at chemie.hu-berlin.de 
                 http://atrey.karlin.mff.cuni.cz/~verunka
               phone: +49 30 2093 7140 fax: +49 03 2093 7136
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