[gmx-users] air-water-interface

[Justin Lemkul]

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 <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
>>> 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
>>
>> --
>> ==============================**==========
>>
>> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/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

========================================