VMD-L Mailing List

From: Aaron Oakley (aarono_at_uow.edu.au)
Date: Tue Jan 11 2011 - 19:57:49 CST

I recall having a problem like this that resulted from changes in the format
of gaussian log files between versions. It was fixed by reverting to version g03.

aaron++

On 12/01/2011, at 10:09 AM, Jacqueline Cawthray wrote:

Hi

It might be helpful if you include the input file generated by Paratools and indicate the version of Gaussian you are using. It would make it easier to see what the problem is then.

Regards
Jacquie

On Tue, Jan 11, 2011 at 12:51 PM, Ali, Rejwan <rejwan.ali_at_mssm.edu<mailto:rejwan.ali_at_mssm.edu>> wrote:
In order to run a NAMD simulation of a receptor-ligand structure, I'm having some issues with VMD Paratools and Gaussian.
The ligand structure is apperantly fine as viewed in VMD. However, Gaussian complains about the input file as generated
by Paratools for the ligand for charge and multiplicity. Any clue to how a Gaussian compatible input file can be written Paratools
so that after Gaussian Geomery optmization the log file can be imported in Paratools to generate
parameters for the ligand ? We are interested to use Charmm force field. Thank you.

Rejwan Ali 

--
A/Prof Aaron Oakley
School of Chemistry
University of Wollongong
Northfields Avenue
Wollongong, NSW, 2522
Australia
Phone: (02) 4221 4347
Fax:   (02) 4221 4287
Email: aarono_at_uow.edu.au<mailto:aarono_at_uow.edu.au>