[gmx-developers] force field reorganization done

[Berk Hess]

David van der Spoel wrote:
> Another small thing:
>
> pdb2gmx now generates topologies with the full path to the forcefield
> files, e.g.:
>
> ; Include forcefield parameters
> #include
> "/home/spoel/software-5.0b/share/gromacs/top/oplsaa.ff/forcefield.itp"
>
> Is that what we want?
> If I remove the path in
> [anfinsen:water/tip4p] % echo $GMXDATA
> /home/spoel/software-5.0b/share
>
> to get
> ; Include forcefield parameters
> #include "gromacs/top/oplsaa.ff/forcefield.itp"
>
> grompp does not find the include files anymore.
>
> We probably need to update some code in gmxcpp.c to fix it, such that
> paths relative to $GMXDATA are still recognized.
>
I noticed this full path thing as well.
I can probably fix that in pdb2gmx.

The question is if we always want to include <ffname>.ff/forcefield.itp,
even when you have explicitly set the GMXLIB env var.
I guess that in that case you do want the full path.

GMXDATA is set but currently not used by any Gromacs program.
So I think we should currently not rely on that, unless we decide to do
so and check it thoroughly.

Berk