[AMBER] QM/MM using Gaussian03 as External

From: Alfredo Quevedo <alfredoq.fcq.unc.edu.ar>
Date: Wed, 24 Jul 2013 12:07:41 -0300

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:


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


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
AMBER mailing list
Received on Wed Jul 24 2013 - 08:30:03 PDT
Custom Search