[gmx-developers] force field reorganization done

[Berk Hess]

David van der Spoel wrote:
> 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.
>
No, when I fix pdb2gmx things will be as before.
Or is gmxcpp (and cpp?) not capable of finding files in a subdirectory
of the share/top dir?
In that case this functionality needs to be implemented in gmxcpp.c.
> Maybe we should kick out both GMXDATA and GMXLIB variables, and rely
> on the installation information?
>
Currently GMXDATA is never used and GMXLIB is never set.
The GMXLIB functionality is very useful and should stay there, but
GMXLIB is not by default.
By default all programs locate share/top from the binary location.

Berk