VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon Oct 15 2007 - 15:22:08 CDT

Per,
  At present, the code in the paratool plugin only knows how to talk
to Gaussian. We plan to add support for Gamess at a later point, but as
you can imagine there's a lot of work involved in supporting even one
program and Jan (the author of paratool) currently has his hands full
completing just the modules he has already started. If other people are
interested in helping to add modules that work with Gamess, maybe this
could help Jan expand paratool?

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Mon, Oct 15, 2007 at 05:39:36PM +0200, Per Jr. Greisen wrote:
> Hi,
>
> I would like to generate a parameter/topology file for the Cl2- molecule. I
> have made a geometry optimization and a hessian calculation for the
> molecule using gamess-us. I have tried to use the paratool within VMD but
> whenever I try to load the hessian-logfile into VMD it crashes.
>
> The paratool asks for a gaussian log file - is it not possible to use
> gamess-log instead for that module?
>
> Any help or advise appreciated. Thanks in advance
>
> --
> Best regards
> Per 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078