[gmx-users] POL3 water model
ivan.gladich at marge.uochb.cas.cz
Wed Apr 27 12:14:42 CEST 2011
from my little experience, POL3 water model is a point polarizable
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
Ivan Gladich, Ph.D.
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
e-mail: ivan.gladich at uochb.cas.cz
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