[gmx-users] water can't freeze
Mark.Abraham at anu.edu.au
Sat Apr 19 06:41:27 CEST 2008
Wei, Xiupeng wrote:
> Hi gmx users,
> I'm a new Gromacs user. Till now, I can get pretty good simulation of ice melting to water, but why can't I simulate water freezing to ice?
> The .top and .gro files used for water freezing simulation are generated by ice melting to 310K. I changed the temperature in .mdp file to 230K, but after mdrun, the water was still water, it can't freeze?
> How can I get water freezing to ice?
You need a water model that was parametrized to reproduce this
behaviour. One can't expect 5 (or so) parameters to be capable of
reproducing all possible properties of water - especially when you then
use bond constraints to take several of them out of your model.
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