[gmx-users] Re: parameters for polarized ions

[Dr. Vitaly Chaban]

> I am investigating the system of polarized ions (NaCl) in water using the
> parameters in the paper "D’Auria, R.; Tobias, D. J. J. Phys. Chem. A 2009,
> 113, 7286"
>
> Could you please tell me how can I adjust the parameters (charge, epsilon,
> sigma) to get the polarized ions? I am using gromos96 force field.


Dear Cuong -

You should not "adjust" anything, but include a ghost particle, which
is, roughly speaking, responsible for polarization.

For ionic melts, you will find our recent method useful:
http://jcp.aip.org.proxy1-bib.sdu.dk:2048/resource/1/jcpsa6/v136/i16/p164112_s1


Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark