From: Ali, Rejwan (
Date: Wed Jan 12 2011 - 12:13:54 CST

Seems like my previous attachment didn't go thru outlook filter. Here is
the g03 input file. Thanks.




From: Ali, Rejwan
Sent: Wednesday, January 12, 2011 12:55 PM
To: 'Jacqueline Cawthray'
Subject: RE: vmd-l: Issues with Paratools and Gaussian




Attached find please Gaussian input file generated by VMD 1.86. I'm
using g03 version of Gaussian. Thanks.




From: [] On Behalf
Of Jacqueline Cawthray
Sent: Tuesday, January 11, 2011 6:10 PM
To: Ali, Rejwan
Subject: Re: vmd-l: Issues with Paratools and Gaussian




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.




On Tue, Jan 11, 2011 at 12:51 PM, Ali, Rejwan <>

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