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[ESPResSo-devel] [bug #32005] Rotational inertia ignored in virials


From: Peter Kosovan
Subject: [ESPResSo-devel] [bug #32005] Rotational inertia ignored in virials
Date: Tue, 24 May 2011 16:31:41 +0000
User-agent: Mozilla/5.0 (X11; U; Linux x86_64; en-US; rv:1.9.2.17) Gecko/20110420 SUSE/3.6.17-0.2.1 Firefox/3.6.17

Update of bug #32005 (project espressomd):

                  Status:                    None => Wont Fix               

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Follow-up Comment #1:

I added the contribution to kinetic virials taking into account rotational
inertia.

However, it is just a partial fix. If rotation is on, then there are
non-central forces, and also torques contribute to virial pressure. This is
the case of point dipoles or Gay-Berne particles. It is not obvious how this
should be implemented and 
as long as it is not resolved, the stress tensor will only work properly for
point-like particles without rotation.

    _______________________________________________________

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  <http://savannah.nongnu.org/bugs/?32005>

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