[gmx-users] Fwd: Question about QM/MM calculations

Mark Abraham mark.j.abraham at gmail.com
Wed Nov 5 18:21:53 CET 2014


Please ask such questions on the Gromacs users mailing list, where you have
the best chance of reaching people who might know and help.

Unfortunately, I have no experience with the QM/MM ports in Gromacs. I
would be pleasantly surprised if any of them worked in versions subsequent
to the one for which they were developed - they are not tested during
development. Please get the Gromacs and Gaussian version appropriate to the
time they were developed, and follow the instructions precisely. There may
be useful knowledge if you search the mailing list archives.


---------- Forwarded message ----------
From: Hooman Vahidi <hooman.vahidi at yahoo.com>
Date: Wed, Nov 5, 2014 at 6:00 PM
Subject: Question about QM/MM calculations
To: "mark.j.abraham at gmail.com" <mark.j.abraham at gmail.com>

 Dear Dr. Mark Abraham
 I am currently a student of chemistry in Mashhad University. I have been
trying to perform QM/MM calculations by linking Gaussian03 source and
Gromacs 4.6.5 for about four months, but I have not yet succeeded in doing
so. My first problem is editing the four specific files of Gaussian (301,
510, 701, 9999), which you described in roadmap file. Since I have no
experience in programming, I have no clue where exactly to perform specific
editing in the code. Another problem is with makefile. In the guide, you
have explained that for each edited file, one makefile should be compiled.
Is makefile identical for all edited files? If not, then how to build these
(make)files? Is it possible for you to send me edited versions of these
four files (301, 510, 701, 9999), so that I could understand how they are
I kindly request you to help me out in this matter. I really appreciate
your help and I am forever grateful.
I am awaiting your response.
 Best wishes,

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