[gmx-developers] force field reorganization done

[David van der Spoel]

On 1/28/10 9:52 AM, Berk Hess wrote:
> 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
>
It is more a grompp problem, if you write topologies yourself you have 
to give the full path to the force field files.

Maybe we should kick out both GMXDATA and GMXLIB variables, and rely on 
the installation information?

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se