Hi everyone,
I am trying to restart a replica-exchange MD simulation.
But this is the message I get in the rem.out.xxx files.
| wallclock() was called 56 times
================================
TEMPERATURES OF 2 REPLICAS MATCH!
NOT ALLOWED FOR TEMPERATURE REMD
================================
This is my command line input:
/opt/scali/bin/scasub -mpimon -network gm0,smp -np 16 -npn 2
/usr/local/programs/amber9/exe/sander.MPI -A -ng 8 -rem 1 -remlog rem.log
-groupfile group_rstrt_remd
I am reading the coordinates of the last run eg rem.r.xxx as the starting
coordinates for the new simulation.
Any suggestions?
Thanks,
Austin-
Austin B. Yongye
Complex Carbohydrate Research Center,
University of Georgia,
315 Riverbend Road,
Athens, GA 30602.
Phone: 706 542 0263
"...then, we learn better in a free spirit of curiosity, than under fear
and compulsion..." -St. Augustine of Hippo
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Received on Sun Sep 30 2007 - 06:07:26 PDT
