[gmx-users] problem regarding installation of gromacs-4.5.5

[Mark Abraham]

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 
http://www.gromacs.org/Documentation/Installation_Instructions

>   make
>   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.

Mark
>
> Now, I am unable to run any coomand of gromacs. What could be the 
> possible solution.
>
> Thanking you
>
> Regards
> -- 
> Nidhi Jatana
> Senior Research Fellow
> Bioinformatics Center
> Sri Venkateswara College
> (University of Delhi)
> Dhaula Kuan
> New Delhi-110021.
>
>
>

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