AMBER: replica exchange

From: Geoff Wood <>
Date: Sun, 28 Oct 2007 17:29:42 +0100

Dear Amber users,

I am interested in utilizing a Blugene/L machine that I have
available to me. I successfully compiled and ran PMEMD calculations
on the BG/L using the config files available from the following link however, I have just
realised that remd is not implement in PMEMD. Is there a way of
including the routines in multisander in the PMEMD compilation or
compiling sander from scratch using similar config files? I don't
think sander will have scaling problems on a BG/L when using remd
because although you could utilize many cpus it is the number of cpus
per replica that counts.

Kind regards

Dr Geoffrey Wood
Ecole Polytechnique Fédérale de Lausanne
BCH 4108
CH - 1015 Lausanne

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Received on Wed Oct 31 2007 - 06:07:10 PDT
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