Replica Exchange Simulations on Blue Gene/P

From: Jan H. Meinke (j.meinke_at_fz-juelich.de)
Date: Tue Apr 12 2011 - 07:09:32 CDT

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
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------
Forschungszentrum Juelich GmbH
52425 Juelich
Sitz der Gesellschaft: Juelich
Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDirig Dr. Karl Eugen Huthmacher
Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender),
Dr. Ulrich Krafft (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt,
Prof. Dr. Sebastian M. Schmidt
------------------------------------------------------------------------------------------------
------------------------------------------------------------------------------------------------

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:49 CST