From: Radak, Brian K (bradak_at_anl.gov)
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?
Cheers,
Brian
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov
________________________________
From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of Harish Srinivasan [harishlglk1992_at_gmail.com]
Sent: Wednesday, October 26, 2016 1:05 AM
To: namd-l_at_ks.uiuc.edu
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,
Harish
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