AW: replica exchange module

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Oct 26 2015 - 02:11:47 CDT

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No. Please check the example simulation that comes with the namd source.

Norman Geist

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von Jessen Lucas
Gesendet: Montag, 26. Oktober 2015 07:30
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: replica exchange module

Dear NAMD users,

I want to use replica exchange module, I read codes in replica.namd and swarm.namd from tutorial files.

I was confused about how to set up and run each replica configuration. my diea is

replicaBarrier

temperature 300 + $replica_id

source $namd_config_file

puts $replica_id

replicaBarrier

So will source $namd_config_file every MD timestep? I do not what the workflow is in here.

Is it right? I am new to NAMD, please give me some suggestion of replica exchange module.

Thanks,

J. Lucas

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