[gmx-developers] plans for Gromacs 5.1 release

Shirts, Michael R. (mrs5pt) mrs5pt at eservices.virginia.edu
Wed Dec 3 03:02:51 CET 2014

FYI, Peter Kasson and I have submitted a grant application to NIH which
has as one of it's aims the development of an API making it much easier to
interface with core gromacs mdrun functionality this way.  Giving the
current funding climate, it's hard to know where that will go, so we'd be
interested in talking to anyone else in the meantime.

>> We also have to consider how to decide whether patches to mdrun should
>> be in the main code or not, or whether these could remain optional,
>> e.g. by implementing hooks in the code where "custom" routines can be
>> called from, without mdrun having to "comprehend" what is going on.
>Yes, that is the way to go. We current is, and has always been, an issue
>that it's difficult to adds new, more socialistic functionality since it
>soon or later needs to be maintained by the core developers. Having
>external modules removes this burden and should make it much easier for
>more people to add functionality and distribute it.

Michael Shirts
Associate Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434) 243-1821

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