[gmx-users] problem with simulation of freezing of water

[Justin Lemkul]

On 11/11/12 9:53 AM, Ali Alizadeh wrote:
> Dear All users
>
> I  did simulation of water freezind at low temperature(260 k) so that
> i was hoped to see
> regular structure of ice,
>
> I used OPLS-AA force field, SPC and 100ns,
>
> But i can not see the regular structure of ice(i used vmd for
> representation of my simulation)?
>
> In your opinion, Where did i mistake in my simulation?
>
> Where did i mistake in my simulation?
>

The freezing point of a water model for MD simulation is not necessarily equal 
to the actual freezing point of water.  See, for instance 
http://iopscience.iop.org/0953-8984/17/45/013/pdf/cm5_45_013.pdf.  There are 
probably other papers, as well, but one can find this easily by Googling 
"freezing point of SPC water."

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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