[gmx-users] shell water and epsilon

[David L. Bostick]

This will most likely (effectively) be answered by David vdS,

I have been interested in using a polarizable water model via gmx, and have
been looking at similar models to the shell model in gmx.  I was looking at
the Drude model of Roux
and co-workers in J. Chem. Phys. (2003) 119(10) p. 5185.  I noticed their
dielectric constant appears to have converged very quickly compared to the
rigid shell model in the publication.  Is there any rationale to explain
why? Have there been any improvements/changes on the shell model? In the
publication, it is mentioned that the model may not be sticky enough ... is
there any way to improve it, or is the model tweaked as far as it can go?

David




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David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick
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