[gmx-users] Re:problem with simulation of freezing of water
David van der Spoel
spoel at xray.bmc.uu.se
Sun Nov 11 18:50:08 CET 2012
On 2012-11-11 17:26, Justin Lemkul wrote:
> 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
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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