[gmx-users] question about how to install g_tune_pme

Carsten Kutzner ckutzne at gwdg.de
Fri Jun 11 10:09:41 CEST 2010

Hi Yi,

the most convenient way in my opinion is to copy the 
Makefile.<arch> from the already installed gromacs-4.0.7
version and copy it into the directory where g_tune_pme.c
is. Rename Makefile.<arch> to Makefile and inside it
exchange the three occurences of "template" by "g_tune_pme".
Type "make" and you are going to get a g_tune_pme 
executable which you can copy to the installed gromacs-4.0.7
bin directory. If you also copy the provided completion.*
files to the gromacs bin directory, tab completion will also
work for g_tune_pme.

Let's assume gromacs is installed in /usr/local/gromacs/407/

tar -xvf g_tune_pme.tgz
cd tune
cp /usr/local/gromacs/407/share/gromacs/template/Makefile.x86_64-unknown-linux-gnu .
cat Makefile.x86_64-unknown-linux-gnu | sed {s/template/g_tune_pme/g} > Makefile
cp g_tune_pme /usr/local/gromacs/407/bin
cp completion.* /usr/local/gromacs/407/bin

That should do the trick.


On Jun 10, 2010, at 11:02 PM, Yi Peng wrote:

> Hi, Everyone,
> We want to install g_tune_pme tool to our Gromacs-4.0.7 on our cluster. We don't know which Makefile in the template directory we should use, should we run make in the tune directory, or even configure, or should we compile this together with gromacs? Should we use mpi library? which one?Thanks a lot.
> Yi
> -- 
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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