If you want to take advantage of multiple processors you should use
the MPI version of sander, sander.MPI, using whatever process manager
is appropriate for your MPI installation (e.g. mpiexec -n 8 sander.MPI
...).
-Dan
On Thu, May 15, 2014 at 8:09 AM, sammia khatak <saammia_kt.hotmail.com> wrote:
> HelloI am using sander for energy minimization of protein ligand complex but system is running very slow. I am doing this calculation on 8 core processor.Is there a way to assign number of processor to be used in sander commands.Thanks
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--
-------------------------
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) 585-6208 (Fax)
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Received on Thu May 15 2014 - 08:30:04 PDT
