[gmx-users] POL3 water model

Ivan Gladich ivan.gladich at marge.uochb.cas.cz
Wed Apr 27 12:14:42 CEST 2011

Dear Saly
      from my little experience, POL3 water model is a point polarizable 
water model.
Point polarizable water models are not available in gromacs.
Gromacs uses shell model, i.e. charge attached on a spring to mimic the 
stretching of the electronic cloud.

So you have 3 solutions
a) You can take the POL3 model, look the polarizability of oxygen and 
hydrogen atom  and attach shells on oxygen and hydrogens atoms in order 
to reproduce the model for gromacs.
b) In Gromacs there are other polarizable water models using shell (e.g. 
SWM4-DP,  SWM4-NDP,  SW ), you could try with one of this...in my 
opinion this is the best solution..;)
c) If you really need POL3 model, try with other molecular package that 
have point polarizable POL3 water (e.g. AMBER)

I hope this help

On 04/27/2011 11:04 AM, saly jackson wrote:
> Hi all
> I want to simulate using GROMACS.Before I used LAMMPS but it has not 
> polarizable water models. Therefore I want to use GROMACS.
> I need .itp and .mdp files  of POL3 water model.
> Do you have the files.
> Would you please help me.
> Thanks alot for your time and attention
> Regards
> Saly 

Ivan Gladich, Ph.D.
Postdoctoral Fellow
Academy of Sciences of the Czech Republic
Institute of Organic Chemistry and Biochemistry AS CR, v.v.i.
Flemingovo nám. 2.
166 10 Praha 6
Czech Republic

Tel: +420775504164
e-mail: ivan.gladich at uochb.cas.cz
web page:http://www.molecular.cz/~gladich/

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