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[ESPResSo-users] Interface change regarding rotation


From: Rudolf Weeber
Subject: [ESPResSo-users] Interface change regarding rotation
Date: Wed, 4 Oct 2017 10:42:48 +0200
User-agent: Mutt/1.5.24 (2015-08-30)

Dear Espresso users,

this is to let you know that we have merged code which changes the behaviour of 
the ROTATION feature into the Python branch.
>From now on, just compiling in ROTATION will no longer change the physical 
>behavior of the system.
Rotational degrees can (and have to be) switched on per particle and per 
Cartesian axis in the particle's body-fixed frame.

import espressomd
s=espressomd.System()
s.part.add(pos=(0,0.0),rotation=(1,1,1))

will enable rotation for all axes.

to let a particle rotate around the z-axis only, use

s.part[0].rotation =0,0,1


Rotational degrees are switched off by default. I.e., unless rotational degrees 
of freedom have been enabled, the average kinetic energy is 3/2kT on average, 
independently of whether or not ROTATION is compiled in.

Please see the new documentation at
http://espressomd.org/html/doc/run.html#integrating-rotational-degrees-of-freedom


Regards, Rudolf



-- 
Dr. Rudolf Weeber
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67717
Email: address@hidden
http://www.icp.uni-stuttgart.de/~icp/Rudolf_Weeber




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