AW: Tcl script for simulated tempering?

From: Norman Geist (
Date: Tue Mar 15 2016 - 02:53:21 CDT

For this purpose, you’d just need to understand that the namd inout script, is in fact a TCL script. So just leave out the numsteps parameter and do something like the following at the end of your namd conf:



set startT 10

set endT 300

set stepT 10

set perrun 1000000


set runs [expr floor(($endT-startT)/stepT)]

for {set i 0} {$i < $runs} {incr i} {

    langevintemp [expr $startT+($i*$stepT)]

    run $perrun



Norman Geist


Von: [] Im Auftrag von Radak, Brian K
Gesendet: Freitag, 11. März 2016 23:12
An: NAMD list ‎[]‎ <>
Betreff: namd-l: Tcl script for simulated tempering?


Has anyone implemented a generic Tcl script for simulated tempering? I know that I could probably cannibalize the parallel tempering script for this purpose, but I'm not one to re-invent the wheel.



Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory

9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643

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