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[ESPResSo] Coarse Graining with a Gay Berne potential

From: Michael Winokur
Subject: [ESPResSo] Coarse Graining with a Gay Berne potential
Date: Fri, 09 Oct 2009 14:25:24 -0500
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I'm now at the point where I'm trying to use the GB potential for representing 
a phenylene ring in a molecule.  However I do not see how to implement a 
dihedral interaction between biphenylene pairs.  The simplest method I can 
imagine is to specify a dipole direction for each GB unit and then use a 
dipole-dipole interaction for the two particles which maps the more standard 
dihedral interaction requiring four particle ids.  I do not see anything in 
the current Espresso interaction list that manages this (although it should 
not be too difficult to add something like this to the code by someone that is 
more familiar than I with the source code).  Is there an existing method that 
I ought use?

Michael Winokur
Dept. of Physics, University of Wisconsin
1150 University Ave.
Madison, WI 53706
Phone: 608 263 7475 URL:

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