VMD-L Mailing List

From: Jacqueline Cawthray (jcawth01_at_gmail.com)
Date: Tue Jan 11 2011 - 17:09:37 CST

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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