[gmx-users] air-water-interface

[Justin Lemkul]

On 5/13/13 6:10 AM, Nawel Mele wrote:
> Hi all,
>
> I am performing a simulation of protein at air/water interface.
>
> For create an air-water interface I just expand the box in the z direction.
> So,aAfter minimization we can noticed that water molecules moved out of
> bulk water in the z direction.
>
> Why you just need to expand the z-axis for obtain this interface?? I don't
> understand the mechanism.
>

You're not creating an air-water interface by doing this, you're creating an 
vacuum-water interface and your water molecules are evaporating into the empty 
space.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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