[gmx-users] Fwd: [Fwd: QM MM modification]

Mark Abraham mark.j.abraham at gmail.com
Fri Apr 12 14:16:54 CEST 2013

Hi Natalia,

I am not aware whether the QM/MM implementation in GROMACS works in 4.6,
nor with which Gaussian version was intended to work in the past. Perhaps
Gerrit Groenhof or someone on gmx-users can update us here?

I'm not sure what "diff file" you are seeking, either. Can you elaborate


---------- Forwarded message ----------
From: <kulik at nh.cas.cz>
Date: Fri, Apr 12, 2013 at 1:53 PM
Subject: [Fwd: QM MM modification]
To: mark.abraham at scilifelab.se

Good afternoon! My name is Natallia Kulik and I am working in Czech
Academy of Sciences on the project of simulation oh substrate-enzyme
interaction of hexosaminidases.
I want to use Gromacs 4.6 with QM implementation (Gaussian 09) for my
calculation. However unfortunately we can't correctly change gaussian
file. Could you, please, send us diff-file from the original version of
gaussian (for gaussian 09 or 03)?

Thank you very much, Natallia

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