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

Justin Lemkul jalemkul at vt.edu
Sun Nov 11 15:58:08 CET 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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