Re: Replica Exchange Simulations on Blue Gene/P

From: Dong Luo (us917_at_yahoo.com)
Date: Tue Apr 12 2011 - 09:54:31 CDT

I looked at replica exchange on Blue Gene/L before and did not find a way. So I'd like to know any one get a solution as well.

Dong

________________________________
From: Jan H. Meinke <j.meinke_at_fz-juelich.de>
To: namd-l_at_ks.uiuc.edu
Sent: Tuesday, April 12, 2011 8:09 AM
Subject: Re: namd-l: Replica Exchange Simulations on Blue Gene/P

Dear all,

Replica exchange for NAMD is implemented using sockets within a TCL script. As
far as I can tell, this doesn't work on a Blue Gene/P. Does anybody have a
working solution to run a replica exchange simulation with NAMD on a Blue
Gene?

Jan

-- 
Jan Meinke
Juelich Supercomputing Centre
Institute for Advanced Simulation
JSC is the coordinator of the
John von Neumann Institute for Computing
and member of the
Gauss Centre for Supercomputing
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