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[ESPResSo-users] Rotational motion revisions

From: Michael Winokur
Subject: [ESPResSo-users] Rotational motion revisions
Date: Wed, 31 Aug 2011 15:14:15 -0500

Hi All,

So it didn't actually take too long to make a few revisions to the source codes to account for non-spherical moments of inertia.  I've modified the original gb.tcl a bit as a test (now rotation_inertial.tcl) to make sure all is, to first order, correct.  With the thermostat off I don't believe that there are torques which cause the GB particles to spin about the z-axis.  Thus with time the majority of the kinetic energy is split between five degrees of freedom.  With the Langevin thermostat "on" there are six but it takes a long time for the z axis rotation to reach steady-state.

As attached.  rotation_inertial.tcl isn't very polished.

I'm sure there are other tests one can devise.

I hope this helps.



Attachment: rotation.c
Description: Text Data

Attachment: rotation.h
Description: Text Data

Attachment: thermostat.c
Description: Text Data

Attachment: thermostat.h
Description: Text Data

Attachment: energy.h
Description: Text Data

Attachment: rotation_inertial.tcl
Description: Tcl script

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