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.
-Dan
--
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
- application/octet-stream attachment: bugfix.7
Received on Sun Jun 22 2008 - 06:07:17 PDT
