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Re: [ESPResSo-users] Energy minimization at C level

From: Rudolf Weeber
Subject: Re: [ESPResSo-users] Energy minimization at C level
Date: Thu, 17 Jan 2013 16:17:42 +0100
User-agent: Mutt/1.5.21 (2010-09-15)

On Thu, Jan 17, 2013 at 04:07:00PM +0100, Lei Liu wrote:
> Dear all,
> I need to do lots of energy minimization with Espresso at the moment.
> Dose anyone has experience in implementing energy minimization functionality,
> with whatever method (e.g. deepest descent), in the core of Espresso ?
> It is best not at the TCL interface level, because I hope it is faster.
> Any advice would be much appreciated.
Simulated annealing, i.e., lowering the temperature over the course of the 
simulation, can easily be done from the tcl level.
Side remark: Don't forget to adjust the Bjerum length of electrostatic or 
magnetic interactions after changing the temperature.

An other alternative is to set the temperature to zero after a warmup and just 
keep a very small friction force and then let the system follow the forces.

In both cases, it is necessary to run several copies of the system with 
different random seeds and chose the one with the lowest energy.

Hope that helps.
Regards, Rudolf

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