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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 |
User-agent: |
KMail/1.12.1 (Linux/2.6.30-1-486; KDE/4.3.1; i686; ; ) |
Hello,
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?
Thanks,
Michael
--
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Michael Winokur
Dept. of Physics, University of Wisconsin
1150 University Ave.
Madison, WI 53706
Phone: 608 263 7475 URL: romano.physics.wisc.edu
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- [ESPResSo] Coarse Graining with a Gay Berne potential,
Michael Winokur <=