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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.
Cheers,
Michael
rotation.c
Description: Text Data
rotation.h
Description: Text Data
thermostat.c
Description: Text Data
thermostat.h
Description: Text Data
energy.h
Description: Text Data
rotation_inertial.tcl
Description: Tcl script
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Michael Winokur <=