[gmx-users] Re: Polarizable water model

[Justin A. Lemkul]

Alex [comcon1] Nesterenko wrote:
>>> 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?
> 

I think the one you're looking for is sw.itp, located in $GMXLIB.

-Justin

-- 
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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

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