Subject: Simulated Annealing/ Cooling

From: Mariana Graterol (marianagraterol_at_gmail.com)
Date: Fri Mar 01 2013 - 11:55:21 CST

Hello Rawan,

If the velocities are being reassigned directly to 300k, you need to check
out the timestep number; probably it's in disagree with the temperature
descent.

For a reassignIncr of -0,001, you need at least 400.000 steps, to diminish
> 400 K.
>

Regards,

Lic Mariana Graterol
PhD. Student
Universidad Central de Venezuela
Facultad de Ciencias

> ----------------------------------------------------------------------
>
> Date: Tue, 26 Feb 2013 10:43:32 -0500
> From: Rawan Al Nsour <alnsourra_at_vcu.edu>
> Subject: namd-l: Simulated Annealing/ Cooling
>
> Dear All,
> I performed a Simulated Annealing heat process and it succeeded. I want now
> to do the cooling from 700 to 300K
> I used
> reassignFreq 1
> reassignTemp 700
> reassignIncr -0.001
> reassignHold 300
>
> in the log file the velocities were reassigned directly to 300k, why the
> cooling doesn't work ?
>
> Regards,
> Rawan
>
> - --
> Rawan Al Nsour
> Ph.D. Student
> Department of Mechanical and Nuclear Engineering
> School of Engineering, Virginia Commonwealth University
> E-mail: alnsourra_at_vcu.edu
> 401 W. Main Street, Room E3216
> P.O. Box 843015
> Richmond, Virginia 23284-3015
>
>
>

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