[gmx-users] Re: parameters for polarized ions
nvcuong68 at gmail.com
Wed Jan 16 13:02:17 CET 2013
Thanks a lot for your email Dr.Chaban,
However, I cannot access the link you provided. it requires the username
Please help me to get your method.
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
> > 113, 7286"
> > Could you please tell me how can I adjust the parameters (charge,
> > 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:
> 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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