VMD-L Mailing List

From: Ali, Rejwan (rejwan.ali_at_mssm.edu)
Date: Wed Jan 12 2011 - 11:57:16 CST

FYI

 

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

 

Hi,

 

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

 

Ali

 

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

 

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>
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 

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