Subject: simulated annealing optimimum structure

From: "markus mayer" <[email-masked]>
Date: Wed, 29 Aug 2001 02:44:15 -0800

Dear all,

I want to determine the ground state of a crystal structure
only very few is know about the geometry of the unit cell.
Somebody suggested that I should try to use simulated annealing
in doing this.  Since I only did a few MD  calculation
in my life, would you please verify whether the below is
true in the procedure?

1. I can use the minimum unit cell (instead of very big cell
   when studying melting)
2. I raise the temperature to 1000 K, let it run for several
   hundred time steps (time step several fs or so). 
3. Sample the configuration at the last steps to determine
   how coordinates become.
4. Lower the temperature, run it again, is 50K a good 
   temperature step?

Hopefully at last I would get the zero temperature ground state
I want???

thanks very much in advance for your help
markus

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