[gmx-users] Re: Polarizable water model

Dmitri Dubov ddubov at ngs.ru
Thu Jul 21 05:40:22 CEST 2011

Hi, Alex.

You wrote 21 July 2011, 8:06:11:

>>> Is any polarizable water models are available in ITP format? Or may be I
>>> should prepare .itp from some articles? In recent mail archive I've found
>>> some mentions about SWFLEX-AI model. Also I've found van der Spoel's
>>> article. May be somebody have ready .itp files of some models?

>>There should be a file with polarizable water topology in the standard
>>topology folder of the gromacs installation.

> I thought the same but I couldn't find it! Could you point me? I found
> only tip3,4,5p variants, spc variants and f3c. No of them has fluctuating
> charge or dipole so no electronic polarization is simulated, isn't it?

> -- 
> Alex [comcon1] Nesterenko,
> PhDer of biophysical department,
> Biology Faculty. MSU.

I deals with polarizable water models. Some years ago based on sw.itp I did more ITP files for several "charge-on-spring" potentials. You will find them attached.

NOTE: I'm not experienced GROMACS'er, so you SHOULD CHECK these files carefully!

 Dmitri                          mailto:ddubov at ngs.ru
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