[gmx-users] Instalation of GROMACS
oliver at bioch.ox.ac.uk
Tue Dec 17 20:09:33 CET 2002
> I'm facing a problem to install GROMACS with double precision in my
> I don't know how to proceed to fix the GROMACS path in my Shell.
> I've looked for that in manuals but didn't find yet. The Shell my machine
> uses is "bash". How do I do to fix GROMACS PATH in it ?
looks like two different things to me: double precision mdrun and the
Setting the path is simple:
Source the GMXRC script and you are set. For me, this means
bash$ . /usr/local/gmx314/i686-pc-linux-gnu/bin/GMXRC
(but your gromacs binaries and scripts, including GMXRC might have
been installed somewhere else). Conventionally, the double precision
mdrun binary is called 'mdrun_d' (so that you can use the single
precision mdrun at the same time), so now mdrun_d should be found in
bash$ which mdrun_d
If you want to learn how to set the path manually, just have a look at
GMXRC.bash in the same directory as GMXRC.
If you haven't got mdrun_d first check if your mdrun is double
precision: You can see if it's a double precision binary by looking
at the output from 'mdrun -h'. If it's double precision it will say so:
bash$ mdrun -h
:-) mdrun (double precision) (-:
note: if mdrun was compiled with lam support you need to start lam
first by saying something like
If you don't have a double-precision version of Gromacs you have to
compile it; look through the README/INSTALL files and the list archive
to learn how to do it.
Oliver Beckstein * oliver at bioch.ox.ac.uk
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