|Subject:||Re: [ESPResSo-users] Control Temperature in version 3.2|
|Date:||Mon, 13 May 2013 21:56:01 +0200|
|User-agent:||Mozilla/5.0 (X11; Linux i686; rv:17.0) Gecko/20130330 Thunderbird/17.0.5|
If that works, the problem is probably rather that you make some assumption on the degrees of freedom in your script, which are no longer true. In previous versions of Espresso, if ROTATION was compiled in, the DOF per particle were 6. Now, if ROTATION_PER_PARTICLE is on, it is still 3 for all particles that are still rotationally invariant, so in your case, all. Best is, that you get rid of this assumption in the script.
On 05/13/2013 09:50 PM, Salvador H-V wrote:
-- JP Dr. Axel Arnold ICP, Universität Stuttgart Pfaffenwaldring 27 70569 Stuttgart, Germany Email: address@hidden Tel: +49 711 685 67609
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