[gmx-users] problem with simulation of freezing of water
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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