amber-developers: Patch for REMD bug with nmropt>0

From: Daniel Roe <>
Date: Wed, 18 Jun 2008 15:56:44 -0400

Hi All,

Recently it was brought to my attention that when running a REMD job
with nmropt>0 the temperature of each replica would remain the same
even after exchanges occurred. I have found that this is because the
modwt() routine in nmr.f resets values such as temp0 to their initial
values if they were not changed. I am attaching a patch that addresses
this issue by forcing modwt() to reinitialize values (like temp0)
after exchanges. I have tested this with the most recent version of
amber10 (patched through bugfix 6) and it seems to work fine. Please
let me know if there are any issues.


Daniel R. Roe, Ph.D.
Research Chemist
National Institute of Standards and Technology
100 Bureau Drive, Stop 8443
Gaithersburg, MD 20899-8443
(301) 975-8741

Received on Sun Jun 22 2008 - 06:07:17 PDT
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