[gmx-users] Re: installation of gromacs (Dommert Florian)

Dommert Florian dommert at icp.uni-stuttgart.de
Tue Mar 15 10:58:27 CET 2011

On Tue, 2011-03-15 at 05:53 +0100, Thomas Koller wrote:
> I have installed Gromacs but if I want to open another terminal and
> run another simulation it does not work. 

You have to make sure, that the binaries and libraries installed in
$GROMACS/bin and $GROMACS/lib are found by the terminal, which can be
achieved by sourcing the corresponding GMXRC file.

Actually it should work like

source $GROMACS/bin/GMXRC

However I experienced a hanging terminal for this procedure, but if you
choose the script corresponding to your type of console (on Ubuntu you
will usually use bash), it should work. So just put the line

. $GROMACS/bin/GMXRC.bash


source $GROMACS/bin/GMXRC.bash

in your .bashrc (do not forget the "." at the beginning of the line),
open a new terminal and type:

which mdrun

This should give you:


If it does, everything is fine and you can have fun with Gromacs,
otherwise post your output, that you can get help.


Florian Dommert
Dipl. - Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

EMail: dommert at icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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