[gmx-developers] Gromacs on Mare Nostrum (Barcelona Supercomputing Centre)

[Tsjerk Wassenaar]

Dear developers,

Here is a link to a technical report comparing three different MD
suites, including Gromacs (3.2.1/ffG43a1/PME), on the Barcelona
supercomputer. I'd appreciate if one of you could give it a glance and
a reaction. They mention consistent unfolding of proteins when using
multiple processors.

http://www.bsc.es/media/809.pdf

In the report they mention additional data on-site, but I haven't found it yet.

I'll put in a request to check 3.3, but would like some additional
input. There may also be added value in contact between the Gromacs
crew and the Mare Nostrum one, but that may be considered later. Note
that these efforts are done within the framework of DEISA and that the
outcomes may be of some significance for the use of Gromacs.

Cheers,

Tsjerk

-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623