[gmx-users] problem regarding installation of gromacs-4.5.5
Mark.Abraham at anu.edu.au
Fri Jun 15 15:49:52 CEST 2012
On 15/06/2012 10:45 PM, Nidhi Jatana wrote:
> Dear Sir/Madam
> I checked up in the system, there was one version of gromacs in
> /opt/bio/. I removed that and I reinstalled gromacs using the
> following commands:
> tar -xvf gromacs-4.5.5.tar.gz
> cd gromacs-4.5.5
> ./configure --program-suffix="_mpi"
This is not sufficient for making an MPI-aware mdrun. See
> make mdrun -j 8
> make install
> make install-mdrun
> make links
> But now, its not running any commands. I made links and I made entry
> into the .bashrc file by putting up the following command:
> export GMXRC=/usr/local/gromacs/bin/GMXRC
This is also not what
http://www.gromacs.org/Documentation/Installation_Instructions says for
you to do.
> Now, I am unable to run any coomand of gromacs. What could be the
> possible solution.
> Thanking you
> Nidhi Jatana
> Senior Research Fellow
> Bioinformatics Center
> Sri Venkateswara College
> (University of Delhi)
> Dhaula Kuan
> New Delhi-110021.
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