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

[Ali Alizadeh]

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?



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?
>
Justin wrote:
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

-- 
Sincerely

Ali Alizadeh