[gmx-users] air-water-interface

Justin Lemkul jalemkul at vt.edu
Mon May 13 13:49:00 CEST 2013

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 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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