[gmx-users] Re: Polarisablity of water using Gromacs

[Dr. Vitaly Chaban]

> Dear Gmx_users,
>
> I want to calculate instantaneous  polarizability of water using
> GROMACS.I found there exists a water
> model which polarisable in gromacs with the itp file sw.itp. Is it
> possible to get the above mentioned
> using the sw water model in gromacs.Are there any tools like g_hbond
> which may help me get the same.

I may be getting your question wrong, but it is more appropriate to
apply explicit-electron-treating methods to assess instantaneous
polarizability. With a polarizable model, you can rather "extract" the
pre-parametrized polarizability. I also do not understand the
connection between g_hbond and polarizability.


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