[gmx-users] ERROR IN EXECUTION ---GMX

[Tasneem Kausar]

If you are using linux and gromacs is installed in /user/local/bin check
these steps

vi ~/.bashrc
in the last line of the file add
source /usr/local/bin/GMXRC

and save this.






On Mon, Aug 28, 2017 at 12:08 PM, Neha Gupta <nehaphysics17 at gmail.com>
wrote:

> Hi,
>
> I gave these commands initially
>
> PATH=$PATH:"/usr/local/gromacs/bin/"  (this mentions path to gmx)
>
> LD_LIBRARY_PATH=$LD_LIBRARY_PATH:"/usr/local/gromacs/share/gromacs/top"
>
> For that, I got the response,
>
> gmx: error while loading shared libraries: libfftw3f.so.3: cannot open
> shared object file: No such file or directory
>
> I went through "lib" folder (had mentioned its contents above)  and lib64
> which contains libgromacs.so.0.0.0
>
>
> Thanks,
> Neha
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