[gmx-developers] additional rtp entries

Mark Abraham Mark.Abraham at anu.edu.au
Wed Sep 28 15:03:34 CEST 2011

On 28/09/2011 8:29 PM, Alexey Shvetsov wrote:
> 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?

How would you make it easy for users to know that they exist and with 
which force field they should be used?

The real problem is that anything in the repository has to have someone 
prepared to take responsibility for checking, documenting and 
maintaining it, and developers' time is finite. I think a contributions 
section is a good place for such content. Now users can clearly 
understand that the level of support implied is distinct, and a web 
search will find it.


> 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

More information about the gromacs.org_gmx-developers mailing list