Re: Simulated Annealing Config

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Tue Jun 15 2004 - 12:20:45 CDT

Hi Ahmet,

here is what's happening in your simulation :
You've got a Langevin thermostat with a steady temperature of 250 K (changing
the value of the Tcl variable TEMP won't affect that).
Then, every 10 ps, you reassign the velocities (only once) to some other
temperature. This kinetic energy gets quenched very fast because of the
Langevin bath.

So what you could do instead is for example :

for { set TEMP 250 } { $TEMP < 1050 } { incr TEMP 5 } {
    langevinTemp $TEMP
    run 1000
}

and the same thing to cool the system down. This uses 5 K temperature steps,
you can even use smaller increments to get a smoother temperature curve.

Regards,
Jerome

Le Mardi 15 Juin 2004 15:24, Ahmet Bakan a écrit :
> Hi All,
>
>
>
> I use the attached configuration file for Simulated Annealing. The
> resulting temperature plot is also attached. The script does not keep temp
> constant, there are sharp peeks of increments of 50 K. What can be done to
> increase/decrease the temp smoothly?
>
>
>
> Thanks in advance,
>
> Ahmet
>
>
>
> ==========ABC==========
> Ahmet Bakan
> Chemistry, Senior
> Koc University
> <mailto:abakan_at_ku.edu.tr> abakan_at_ku.edu.tr
> ICQ #86167698
> http://home.ku.edu.tr/~abakan

-- 
Jérôme Hénin
Equipe Dynamique des Assemblages Membranaires
Université Henri Poincaré / CNRS    UMR 7565
B.P. 239	54506 Vandoeuvre-lès-Nancy Cedex
Tel : (33) 3 83 68 43 95	Fax : (33) 3 83 68 43 71
http://www.edam.uhp-nancy.fr/

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