Re: [AMBER] QM/MM using Gaussian03 as External

From: Andreas Goetz <agoetz.sdsc.edu>
Date: Wed, 24 Jul 2013 13:58:19 -0700

Hi Alfredo,

According to the Gaussian03 manual, the file fort.7 should be written if the input file contains "Punch=Derivatives" in the route section (which is the case for input generated by the QM/MM interface in sander). I am almost sure this was tested at some point but do not have access to Gaussian03 to verify.

All the best,
Andy

--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel  : +1-858-822-4771
Email: agoetz.sdsc.edu
Web  : www.awgoetz.de
On Jul 24, 2013, at 8:07 AM, Alfredo Quevedo wrote:
> Good morning: I am trying to run a test QM/MM simulation using 
> Gaussian03 as external software. The simulation does not finishes 
> because the file fort.7 is not being created. Searching in the amber 
> archive I found the following related thread:
> 
> http://archive.ambermd.org/201205/0437.html
> 
> in which the same problem was reported. The reported solution was to use 
> Gaussian09 instead of Gaussian03.
> My question is: has anyone succeded in running QM/MM simulations using 
> Gaussian03?.  In that case, how may the problem related to fort.7 file 
> be fixed?
> 
> Thank you very much in advance for the help,
> 
> kind regards
> 
> Alfredo
> 
> -- 
> *********************************************************
> Prof. Dr. Mario Alfredo Quevedo.-
> Laboratorio de Química Medicinal.-
> Dpto. de Farmacia - Fac. de Ciencias Químicas.-
> Universidad Nacional Córdoba.-
> 5000 Córdoba, Argentina
> TE: +54 351 5353865 Int: 53355
> 
> 
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Received on Wed Jul 24 2013 - 14:00:04 PDT