From: Norman Geist (norman.geist_at_uni-greifswald.de)
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: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von Radak, Brian K
Gesendet: Freitag, 11. März 2016 23:12
An: NAMD list [namd-l_at_ks.uiuc.edu] <namd-l_at_ks.uiuc.edu>
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.
Thanks,
Brian
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
<mailto:brian.radak_at_anl.gov> brian.radak_at_anl.gov
This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:21:52 CST