VMD-L Mailing List

From: Ignacio Fernández Galván (jellby_at_yahoo.com)
Date: Fri Oct 02 2009 - 03:01:36 CDT

> > 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?

Sorry, it was cut... I mean the cube files won't make any
use of the Orbital representation: the grid spacing cannot
be changed, for instance. Cube files work fine with
Isosurface, however.

> > 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...)

Hmm... I might have a try at that, but last time I tried I
had some problems compiling VMD, I'll have a look at
compiling plugins. Actually I think I would be more
interested in reading Molden files, which also seem easier
to parse.

I've put a sample file at
<http://djelibeibi.unex.es/files/molden-test.zip>,
with a double goal: First, to show the structure, which is
explained in <http://www.cmbi.ru.nl/molden/molden_format.html>
too, in case someone wants to have a look at it. Second,
to show that the current Molden plugin does not read this file,
and one of the reasons seems to be the fact that it has
"[MOLDEN FORMAT]" instead of "[Molden Format]".

Thanks,
Ignacio