[gmx-users] Ion Polarizability (Shell Model)

Eric Shamay eshamay at uoregon.edu
Fri Dec 19 02:39:18 CET 2008

In researching the shell model used to create "polarizable" ions I came
across several of the references of the drude oscillator approach and the
papers of van der Spoel (for the SW water model) and Roux (for the
parameters of the halides and alkalis). However, perhaps due to my own
oversight, I did not walk away from those publications having a firm
understanding of just how one goes about developing the parameters necessary
to implement the shell model, even for simple monovalent ions (i.e. sodium).
I am attempting to simulate an aqueous sodium chloride system using a
polarizable (shell) model for the individual sodium and chloride ions, but
eventually I will also need data for nitrate and sulfate ions. Is there a
more clear reference that illustrates the process (or lists the results) of
developing the parameters (force constant [k], charge of the shell particle
[q_s], etc.) for using the shell model? I'd like to be able to come up with
my own values, but a published set will work as well. As a side note, I'm
coming from having used the amber point-polarizable model that assigns an
isotropic alpha to each particle. I can calculate the polarizability tensor
using DFT methods, but still don't know how to translate that into a force
constant or shell-particle charge.

thank you,
~Eric Shamay
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