[gmx-developers] force field reorganization done

[Berk Hess]

Berk Hess wrote:
> 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.
>   
No, gmxcpp supports this.
So I will fix pdb2gmx and then everything will work.

Berk

>> 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
>
>