[gmx-users] Re: parameters for polarized ions

[Cuong Nguyen]

Thanks a lot for your email Dr.Chaban,

However, I cannot access the link you provided. it requires the username
and password.
Please help me to get your method.

Best regards,

Cuong

On 16 January 2013 19:51, Dr. Vitaly Chaban <vvchaban at gmail.com> wrote:

> > 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
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