[gmx-users] Dftb as qmmm method with gromacs

Groenhof, Gerrit ggroenh at gwdg.de
Thu Oct 8 15:34:22 CEST 2015


Instead of the flag to Cmake you could also manually modify CMakeCache.txt

//QM package for QM/MM. Pick one of: none, gaussian, mopac, gamess,
// orca



Message: 4
Date: Thu, 8 Oct 2015 09:51:38 +0530
From: Padmani Sandhu <padmanisandhu09 at gmail.com>
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
Subject: [gmx-users] Dftb as qmmm method with gromacs
        <CAKot8D67Duvc8qCzbqpT_GZD0qxX1-y=vu7ZdhRbfKshTR-01A at mail.gmail.com>
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Hello all,

I want to use dftb as a qmmm method with gromacs as explained in a recent
research article "
http://onlinelibrary.wiley.com/doi/10.1002/jcc.24029/abstract". When I am
trying to compile gromacs-5.0 with dftb using flag " *-DGMX_QMMM_DFTB*",
the cmake .. command is terminating with the following error:

Parse error in command line argument: -DGMX_QMMM_DFTB
Should be: VAR:type=value
CMake Error: No cmake script provided.
CMake Error: Problem processing arguments. Aborting.

I have followed all the instructions provided in the manual at website "

Please help..!!!

With regards,


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