[Top][All Lists]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[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 |
Hi,
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
------------------------------------------------------------------------------------------------------
Michael Winokur
Dept. of Physics, University of Wisconsin
1150 University Ave.
Madison, WI 53706
Phone: 608 263 7475 URL: romano.physics.wisc.edu
-----------------------------------------------------------------------------------------------------
- [ESPResSo] Dipoles and the Gay-Berne Potential,
Michael Winokur <=