> On Jan 22, 2015, at 8:33 AM, Gerald Monard <Gerald.Monard.univ-lorraine.fr> wrote:
>
> Hi,
>
> What about reading an external file? It's already the case for distance
> restraints for example.
But the distance (and all NMR-related) restraints still take input through a namelist, which is subject to the same limitations as I mentioned earlier. And I don’t think we need yet another free-format input spec. [1]
I think the solution here is pretty straightforward -- expand the character limit and change restraintmask and restraint_wt into arrays. That way, backwards compatibility is maintained, and we support multiple selection groups through the mask interface. The necessary changes should be small, which is the biggest upside :).
All the best,
Jason
[1] As an aside, I had originally written a free-format input file spec for multi-D REMD several years ago (that I rather liked, and was proud of for getting it to work correctly in the Fortran-MPI program I wrote it for :). But there was significant resistance to that approach, and I was asked to recast the input in Fortran namelist-form.
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Thu Jan 22 2015 - 06:00:06 PST
