Re: [ESPResSo-users] Control Temperature in version 3.2

[Axel Arnold]

Hi all,

as I said, the real culprit is the script making assumptions about the 
number of dof. With ROTATION_PER_PARTICLE, that go more reasonable, in 
the sense that the number of DOFs only increases if the users explicitly 
asks for that, in which case he/she probably takes care of the right count.

So, ROTATION_PER_PARTICLE should be on, if ROTATION is on in the default.

Axel

On 05/14/2013 08:03 AM, Olaf Lenz wrote:
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> Hi again!
>
> On 05/13/2013 09:50 PM, Salvador H-V wrote:
> > You were right, turning off the rotation (I also turned off virtual
> >   sites) solve the "problem".
> Can you please test whether it works if you turn off *only*
> ROTATION_PER_PARTICLE? I assume that this is the culprit. Probably it
> makes sense not to turn on this feature in the default configuration.
>
> Olaf
>
> - -- 
> Dr. rer. nat. Olaf Lenz
> Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
> Phone: +49-711-685-63607
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--
JP Dr. Axel Arnold
ICP, Universität Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609