Hi,
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
GMX_QMMM_PROGRAM:STRING=dftb
best,
Gerrit
Message: 4
Date: Thu, 8 Oct 2015 09:51:38 +0530
From: Padmani Sandhu <padmanisandh...@gmail.com>
To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org>
Subject: [gmx-users] Dftb as qmmm method with gromacs
Message-ID:
<CAKot8D67Duvc8qCzbqpT_GZD0qxX1-y=vu7zdhrbfkshtr-...@mail.gmail.com>
Content-Type: text/plain; charset=UTF-8
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 "
http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3";.
Please help..!!!
With regards,
Padmani
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