[gmx-users] Re: cpp default location for mac osX in .mdp files

Ing. Vojtěch Spiwok Vojtech.Spiwok at vscht.cz
Thu May 15 12:53:01 CEST 2003

> Thanks for the answer David,
> but how do I get my .mdp files to be created with
> cpp =3D cpp
> instead of
> cpp =3D /lib/cpp
> by default,
> so I don't have to edit every single .mdp file I make,
> which might get a bit tedious?
> is there some template I can change or is it hard coded?
> cheers
> Dan
I suppose that most gmx users have a couple of .mdp files (a kind
of cookbook) eg. one for minimisation, one for MD with cut-off
electrostatics, one for MD with PME etc. and for each simulation
they just copy them to a given directory, rename and modifie them
for specific purpouse so you need to modify cpp location only in
these "cookbook" files. The cpp location in mdout.mdp file is
based on mdp input of grompp (I hope!) and mdout.mdp file
only reviews the input of grompp as it contains all parameters
(including default ones). I think (but I'm not sure) that cpp is only
necesary for grompp but not for mdrun.

Vojtech Spiwok

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