[gmx-users] using the correct .rtp files
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jun 20 10:54:01 CEST 2003
On Fri, 2003-06-20 at 08:56, Christoph Freudenberger wrote:
> David L. Bostick wrote:
> > One more suggestion,..
> > IN a worst case scenario, you can always set the includes in the mdp file
> > to the explicit path ...
> > i.e. instead of
> > include = -I$GMXDATA/top
> > do
> > include = -I/usr/local/my/crazy/long/path/top
> > to make grompp search only that directory and your current working
> > directory. At least then you wouldn't have to keep copies of your topology
> > in your current working directory.. If that doesn't work, I'd say you have
> > a much deeper problem than path variables..
> The solution you suggest will only work with grompp, but not with
> tools like pdb2gmx who also use files from /top.
> You only report problems with pdb2gmx looking in the wrong directory.
> Is grompp also looking up the same dir?
> I suppose there must be something wrong with the path variables.
> Doublecheck $GMXDATA and possible interference with .[shell]rc and
> or GMXRC (perhaps you have set $GMXDATA before sourcing GMXRC or something
> like that)
[localhost:~/gmx/src] % grep GMXDATA */*.c
There is no GMXDATA
> Or it is a bug (or feature ;-) of pdb2gmx. Maybe one of the developers
> could comment on where it looksa for the top's.
David van der Spoel <spoel at xray.bmc.uu.se>
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