On 5/13/13 8:01 AM, Nawel Mele wrote:
So we just compute an interface vacuum-water like the picture in attach in
increase the coordinate value of the z-axis of the box?
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BUt I don't understand how just like that we creat an empty place and water
move to this place??
Seems like intuitive behavior to me. Think about basic physics and
thermodynamics.
-Justin
2013/5/13 Justin Lemkul <jalem...@vt.edu>
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.
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Department of Biochemistry
Virginia Tech
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jalemkul[at]vt.edu | (540) 231-9080
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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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