Prevent MM water diffusion into QM box.

ilya ily... at
Thu Oct 23 13:18:53 UTC 2008

Thanks for a fast reply.

One more thing. The idea of my simulation is quite similar to the
simulation of Orotidine-5`-monophosphate in solution (the article is

QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for
Orotidine-5¢-monophosphate Decarboxylase Using Two Different QM
Regions: Acceleration
Too Small To Explain Rate of Enzyme Catalysis
Courtney L. Stanton,† I-Feng W. Kuo,‡ Christopher J. Mundy,‡,§ Teodoro
Laino,| and
K. N. Houk*,†)

Did you noticed something like this during the simulation or maybe
making water in QM box more dense prevents diffusion (there is no
details about QM box size in the article).


On Oct 23, 5:01 pm, Laino Teodoro <teodor... at> wrote:
> no it is not possible.
> teo
> On 23 Oct 2008, at 14:58, ilya wrote:
> > Is it possible to prevent MM waters float into the QM box, because it
> > seems that diffusion is unavoidable regardless of water density in the
> > QM box.

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