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

[Justin A. Lemkul]

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

Start with the manual, section 4.4, and references therein.  Then have a look at 
sw.itp (in GMXLIB), which is a polarizable water model distributed with Gromacs.

-Justin

> Tiefeng
> 
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================