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Dear Saly<br>
from my little experience, POL3 water model is a point
polarizable water model.<br>
Point polarizable water models are not available in gromacs.<br>
Gromacs uses shell model, i.e. charge attached on a spring to mimic
the stretching of the electronic cloud.<br>
<br>
So you have 3 solutions <br>
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.<br>
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..;)<br>
c) If you really need POL3 model, try with other molecular package
that have point polarizable POL3 water (e.g. AMBER)<br>
<br>
I hope this help<br>
Ivan<br>
<br>
<br>
<br>
<br>
On 04/27/2011 11:04 AM, saly jackson wrote:
<blockquote
cite="mid:BANLkTimM84SbgSAtfuQYPRGBNnqPe-YaxA@mail.gmail.com"
type="cite"><font face="Times New Roman" size="3"><font
face="Times New Roman"><font size="4">Hi all<br>
<br>
I want to simulate using GROMACS.Before I used LAMMPS but it
has not polarizable water models. Therefore I want to use
GROMACS.<br>
<br>
I need .itp and .mdp files of POL3 water model.<br>
<br>
Do you have the files. <br>
<br>
Would you please help me.<br>
<br>
Thanks alot for your time and attention<br>
<br>
Regards<br>
<font color="#888888"><font color="#888888"><br>
Saly</font></font></font></font></font>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
------
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: <a class="moz-txt-link-abbreviated" href="mailto:ivan.gladich@uochb.cas.cz">ivan.gladich@uochb.cas.cz</a>
web page:<a class="moz-txt-link-freetext" href="http://www.molecular.cz/~gladich/">http://www.molecular.cz/~gladich/</a>
-----</pre>
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