From: Guoxiong Su (gsu3_at_mail.uh.edu)
Date: Wed Jul 13 2011 - 17:50:57 CDT
I am wondering how you can get the replica exchange MD work serially on the
SGE system. I have already made REMD parallel on the PBS system and IBM
power clusters. Maybe I can help you with it.
On Fri, Feb 25, 2011 at 3:14 PM, Raul Araya <arayasecchi_at_gmail.com> wrote:
> Dear NAMD users:
> We are trying to use REMD with NAMD on our cluster that uses SGE for
> quequeing the jobs. Until know we have only been able to allow one replica
> per core. Wat we need however is to allow that each replica can be simulated
> with multiple cores. Can any one help us with these? It seems that the
> examples provided in the file "spawn_namd.tcl" are onluy useful when
> using charmmrun for parallel processing.
> Raúl Araya Secchi
> B.Sc Molecular Biotechnology.
> Molecular Biotechnology Engineer.
> PhD Student (Biotechnology Program. UNAB, Chile)
> Computational Biology Lab (DLab)
> Center for Mathematical Modeling (CMM)
> Facultad de Ciencias Físicas y Matemáticas.
> Universidad de Chile.
-- Guoxiong Su Cheung group Department of Physics University of Houston
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