Hi Gustavo,
On Wed, Sep 5, 2012 at 8:36 PM, Gustavo Seabra <gustavo.seabra.gmail.com> wrote:
> Thanks for your reply. We're trying to cluster a large trajectory, and
> clustering is taking forever for it. That's why I tried to compile
> ptraj in parallel. Can cpptraj do clustering as well?
Cpptraj can do clustering, but it's not parallelized (yet). As far as
I know the clustering code in ptraj was not parallelized either, only
trajectory reads were. Have you tried clustering with the 'sieve'
keyword (ptraj)? That speeds things up without losing too much
accuracy.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Wed Sep 05 2012 - 21:30:03 PDT
