nawel.mele at gmail.com
Mon May 13 14:01:44 CEST 2013
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?
BUt I don't understand how just like that we creat an empty place and water
move to this place??
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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*Mlle* Mele Nawel
Master 2 In Silico Drug Design
University of Paris Diderot/Strasbourg
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