[gmx-users] Re: water models add polarization, water film

[Vitaly Chaban]

>
> Hi, everyone
>
> I have run the 3x3x0.8 water film in 3x3x9 box successful.

It is a time for me to proudly ask: "Was i right before?" ...

> However, I'd like to add polarization to my water model. Because if i want to investigate solution interface, the ordinary water model cannot reproduce the interface properties well.
>
> How can i add polarization water model to Gromacs? do i need to modify the .mdp paremeter?

You should modify topology file. See SW.ITP in the standard gromacs
topology folder as an example. Or if you're lazy, just use this water
model for your study...

I am not sure that polarizable waters are always better to simulate
"interface properties" than conventional ones.


Dr. Vitaly V. Chaban
Rochester, U.S.A.