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Re: [ESPResSo-users] Fixing (Unfixing) dipoles in Espresso

From: Rudolf Weeber
Subject: Re: [ESPResSo-users] Fixing (Unfixing) dipoles in Espresso
Date: Fri, 3 Feb 2012 12:28:22 +0100
User-agent: Mutt/1.5.17 (2007-11-01)

On Wed, Feb 01, 2012 at 03:49:28PM +0330, Sarah MohammadiNejad wrote:
> I am going to model a
> dipole system in ESPResSo. I need some dipoles to be fix and others not.
> In archive of ESPResSo mailing list, I saw that for fixing a dipole I
> should just disable the feature "Rotation" in myconfig header
> file. But as I mentioned I need some of my dipoles free to rotate and
> disabling "Rotation" will fix all of my dipoles. So I think this
> solution is not suitable for my system. Am I right? If yes, is there any
> way to fix just some of dipoles in ESPResSo?
This is not possible in the current version of Espresso, unfortunately.
However, a year ago, I made an experimental version of Espresso, which includes 
the feature.
I made it available on github. To download, do
git clone git://
and then in the directory created by that (espresso, probably)
git checkout switchable-rotation

The code has to be compiled with SWITCHABLE_ROTATION in myconfig.h. Then, you 
can do 
part 0 rotation 1 
to turn on rotation for that particle, and
part 0 rotation 0 
to turn it off.

The code has not been tested extensively, especially not on more than one cpu.
The code is based on an Espresso version from Jan 2011.

Hope that helps.
Regards, Rudolf

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