VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Oct 05 2009 - 21:10:49 CDT

Ignacio,
  Thanks for posting those Molden test files. I will download
those and keep a copy in hopes that we'll eventually get to implementing
a Molden reader plugin that reads in the wavefunction data etc.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Oct 02, 2009 at 01:01:36AM -0700, Ignacio Fernández Galván wrote:
> > > 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
>
>
> 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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