Re: replica exchange module

From: Jessen Lucas (
Date: Mon Oct 26 2015 - 22:49:20 CDT

Hello, Dear Norman,

I am sorry to disturb you again, if I want to add different force to
different replicas, then should I do like the following,

add the following codes (tclforces on, tclforcescript tclforce.tcl) in
step 5 you mentioned above. how about colvar bias scriptfunction in each
replica if the scriptfunction in replica 1 is different from replica 2?

actually, what I want to do is to write code in each replica, so all this
could be done in step 5?

Thanks a lot.

J. Lucas

2015-10-26 16:21 GMT+08:00 Norman Geist <>:

> Replica.namd will do everything basically.
> Workflow:
> 1. Use make_output_dirs to create the replicas individual output
> folders
> 2. Create a general jobscript without some like run/numsteps or
> temperature that are set by replica.namd later when sourced.
> 3. Replica.namd itself needs some options to be set like
> stepsperrun, runsperframe etc.. Therefore you create a remd.conf which
> replica.namf will source
> 4. You start namd with +replicas option which which will run that
> number of individual namd simulations (number of nodes/cores/gpus should be
> devisible by number of replicas, you need at least two cores per replica)--001a1145514681ecdf05230df695--

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