VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Sep 30 2009 - 17:38:26 CDT

On Wed, 2009-09-30 at 09:57 -0700, Ignacio Fernández Galván wrote:
> Hi all,

hi ignacio,

> I see in the release notes of VMD 1.8.7 that it's now possible to plot
> orbitals from quantum calculations, but I can't find out which quantum
> programs are supported.

this is currently only GAMESS-US. jan saam has written the
plugin and he and several others have written the code in
VMD to handle QM wavefunction data. additional plugins are
in preparation for future releases of VMD.

> In my work I use mainly Gaussian (98/03) and Molcas, the latter of
> which can generate files with orbital data for Molden to plot.

gaussian is hopefully the next on the list. i had started writing
a plugin and at some point in time, it was working for some outputs,
but then i had to stop working on it due to our group moving from
one university to another and several other time constraints.

> In the dropdown list of filetypes in VMD I can only find "molden", but
> it doesn't read my files, and the plugin notes say it won't read
> orbitals anyway. Gaussian is only found in the "convert from" submenu,
> and then only versions 92 and 94 are there, and they don't work on my
> files either.

those are all from the time when VMD only supported reading coordinates.
the convert from submenu is using babel.

> I can generate Gaussian "cube" files, either with Gaussian itself or
> with Molden, but those are pre-calculated grid data, and they won't

they won't what?

> So I wonder if this new feature of VMD will be really useful for me.

not right now unless you take over writing a plugin to get it done
faster than others can do it (our group doesn't do much quantum
chemistry, so there is always the chance than some other problem
arises that i need to take care of and thus keeps me from returning
to work on the gaussian plugin. i have not been able to really touch
the code since late spring...)

cheers,
    axel.
> Thanks,
> Ignacio
>
>
>
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com 
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.