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

Justin Lemkul jalemkul at vt.edu
Sun Nov 11 17:26:19 CET 2012

On 11/11/12 11:22 AM, Ali Alizadeh wrote:
> Dear Justin
> Thank you for reply,
> I want to simulation of water freezing, my condition:
> pressure=300 bar and T=240 k , number 1656, run time= 100ns,
> I can not see regular structure of ice by MD simulation or by gromacs?
> In your opinion, if i want this structure of ice for my simulation,
> What can i do?

Start by searching the literature for a suitable protocol.  Ice simulations have 
been done before.  As I said before, each water model has a different melting 
point, and hardly any of them correspond to the actual experimental value.  See 
if you can produce a suitable simulation with a pressure of 1 bar (proof of 
concept) and then change conditions.

What you have to keep in mind is that most water models were designed to work at 
ambient conditions for "normal" simulations.  They do not necessarily work under 
extremes or produce useful results under those conditions.



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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