jalemkul at vt.edu
Mon May 13 14:04:29 CEST 2013
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.
> 2013/5/13 Justin Lemkul <jalemkul at 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
>>> 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 A. Lemkul, Ph.D.
>> Research Scientist
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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