On Tue, Aug 16, 2011 at 8:10 AM, case <case.biomaps.rutgers.edu> wrote:
>
>
> [It would be nice for some developer to really implement and test the new
> netcdf restart format, so that we could (mostly) get rid of the need for
> iwrap
> in sander/pmemd.]
>
Agreed. But as far as I know, Dan hasn't put it in pmemd yet, right? I
know Ross wants us to hold back putting anything into pmemd until after he's
done with his patch, but after that maybe it'd be nice to get that in there
(since that's probably one of the biggest reasons that I haven't used it
yet).
Once it is implemented and tested, perhaps we can start making some of the
NetCDF formats defaults (like ioutfm=1 becomes default under -DBINTRAJ). We
may have to wait a couple releases for the NetCDF restart file, but it's
still a direction I think we should go.
Thoughts?
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Aug 16 2011 - 06:30:04 PDT
