Problem running REMD simulation

From: Nicholus Bhattacharjee (
Date: Tue Aug 25 2015 - 03:01:36 CDT


I am reposting the query as I have not got any reply.

I am trying to run REMD simulation using NAMD. I am following the
suggestions given in

I did the following

example$ mkdir output
example$ cd output
output$ mkdir 0 1 2 3 4 5 6 7
output$ cd ..
example$ mpirun /usr/local/NAMD_2.9_Linux-x86_64-multicore/namd2 +replicas
8 job0.conf +stdout output/%d/job0.%d.log

I got the error message
FATAL ERROR: Unknown command-line option +replicas
------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Unknown command-line option +replicas

Charm++ fatal error:
FATAL ERROR: Unknown command-line option +replicas

The second part of the question is about running REMD using AMBER topology
For running normal simulation we change in the configuration file
"structure XXX.psf" by
amber yes

Now in REMD configuration file what we change for the following line

set psf_file "XXX.psf"

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