VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Sep 19 2012 - 10:50:54 CDT

Hi,
  Ben, I'd love to have several example files and the shell scripts
you mentioned. These would be a starting point for someone to use in
writing a native VMD plugin for reading Q-Chem files.
  
Also, if someone that's an experienced Q-Chem user would like to
develop a plugin for reading Q-Chem output files directly, I would be
happy to help them get it done. If the file format is simple enough
to convert using shell scripts, then it would likely be a
straightforward task to write a new VMD plugin to read it directly.
If anyone is interested in working on this, let me know and we
can get the ball rolling.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Sep 19, 2012 at 10:07:18AM -0400, Benjamin Kaduk wrote:
> On Tue, 18 Sep 2012, John Keller wrote:
>
> >I notice that there are no Q-Chem specific file formats under the VMD,
> >File, New Molecule menu. Does anyone know of a workaround that would
> >allow visualization of Q-Chem MD output, either as an output.out or as
> >a formatted checkpoint (Test.Fchk) file?
> >J. Keller, Univ of Alaska Fairbanks
>
> We appear to have written shell scripts to parse the .out files into .xyz
> trajectories. I'm unaware of any standard tool to effect the conversion.
>
> -Ben Kaduk 

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