[gmx-developers] additional rtp entries

[Alexey Shvetsov]

Hi all!

Also why not make some common directory under $GMXDATA/top for such 
things as cofactors? for example amrbe99* series forcefields has 
compatible atom definitions for cofactors same for amber94 based ones. 
May be this will work for contributed cofactor topology?

On Mon, 19 Sep 2011 16:20:34 +0200, Berk Hess wrote:
> Hi all,
>
> We don't have a strict official policy for inclusion of rtp building
> blocks in the standard
> share/top forcefield directories in Gromacs.
>
> One option would be to only allow "official" force field building
> blocks (where the definition
> of official is already difficult) and put everything else on the
> gromacs.org contributions page.
>
> I bring this up because of a contribution of ATP for AMBER on gerrit:
> https://gerrit.gromacs.org/#change,98
> In this contribution certainly references should be added so it's
> clear where the parameters
> come from. But such contributions should be carefully checked on 
> correctness,
> but equally important, on compatibility with the force field and
> something like "acceptance"
> in the community.
>
> ATP would indeed by useful, but if it's easy to find on the
> contributions page that would
> also work.
>
> Berk

-- 
Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru