VMD-L Mailing List

From: John Keller (jwkeller_at_alaska.edu)
Date: Wed Oct 10 2012 - 14:50:00 CDT

John,
Thanks for the suggestion. If this OpenBabel idea pans out, I will post a
message to that effect. Actually, Gaussian Inc consultants do have the
beginnings of such a gawk script, however it stumbles over the fact that
Gaussian dimensional units are given in Bohrs, while VMD is in Angstroms. I
am scratching my head trying to reconcile these units presently. Again, if
something comes of this, I will let you know.
John

***************************************
John W. Keller, Ph.D.
Professor of Chemistry Emeritus
Department of Chemistry & Biochemistry
University of Alaska Fairbanks
jwkeller_at_alaska.edu
***************************************

On Wed, Oct 10, 2012 at 11:40 AM, John Stone <johns_at_ks.uiuc.edu> wrote:

> Hi,
> I'm not aware of any existing scripts or in-development Gaussian 09
> plugin updates, but you might look and see if the most recent versions
> of OpenBabel can read these files and convert them into something useful.
>
> Cheers,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Fri, Oct 05, 2012 at 02:06:49PM -0800, John Keller wrote:
> > Hi,
> > Does anyone know where one might find a script for reading the .log or
> > .fchk ouput file from a Gaussian ADMP molecular dynamics calculation
> into
> > VMD, or even if that is possible?
> > Thanks,
> > John Keller
> > Univ of Alaska Fairbanks
>
> --
> NIH Resource for Macromolecular Modeling and Bioinformatics
> Beckman Institute for Advanced Science and Technology
> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> http://www.ks.uiuc.edu/Research/vmd/ Fax: 217-244-6078
>