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[ESPResSo] Dipoles and the Gay-Berne Potential

From: Michael Winokur
Subject: [ESPResSo] Dipoles and the Gay-Berne Potential
Date: Thu, 15 Oct 2009 11:37:59 -0500


I've now started looking at the Gay-Berne subroutine gb.h in order to understand how these particles are oriented.  From what I can deduce gb.h uses the quaternion representation of the orientation for calculating pair interactions.   I note that the "quat" parameter is not well documented is the manual.  In addition there are functions (in rotation.c and rotation.h) which move between the dipole orientation, phi & theta and the quanternion.  (By the way, address@hidden is the e-mail address given in gb.h).  Is it not clear to me which comes "first", the dipole (dip) or the quaterion (quat).  It would seem that only one of these is needed by gb.h. 

Could someone kindly clarify how one goes about implementing this aspect of the GB potential?

Many thanks,



Michael Winokur

Dept. of Physics, University of Wisconsin

1150 University Ave.

Madison, WI 53706

Phone: 608 263 7475 URL:



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