[ESPResSo-users] Rotational motion revisions

[Michael Winokur]

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
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thermostat.c
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thermostat.h
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energy.h
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rotation_inertial.tcl
Description: Tcl script