RE: Switch off rescale temperature after some number of timesteps

From: Radak, Brian K (
Date: Wed Oct 26 2016 - 11:12:36 CDT

For some reason (probably just caution) only rescaleTemp is resettable during a single run. However I think the solution you are looking for is to set rescaleFreq to a number greater than the number of steps that you are running for (kind of kludgy, but the implementation does not have a boolean switch, so this is the best you can do). In any event, I don't think you can do this right now.

The change could probably be pretty easily, but using separate input files feels like a simple solution also - is there a reason you need to combine the two? Presumably you are merging equilibration and production into the same script - doesn't this just make analyzing the output more difficult?


Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory

9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
From: [] on behalf of Harish Srinivasan []
Sent: Wednesday, October 26, 2016 1:05 AM
Subject: namd-l: Switch off rescale temperature after some number of timesteps

Dear all,

My configuration file goes something like this.

#Temperature scaling
if {1} {
rescaleTemp $temperature
rescaleFreq 5
run 500; #.5 ps run

#Production run
#Switch off temperature rescaling
run 10000 ;# 10ps

Now I wish to switch off the temperature rescale after the production run starts. How to achieve this ? Does the above configuration file already do that ? If it does, I am not able to see information about this in the output file.

Thank you,

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