[gmx-users] How to fix interfacial tension in NPT

[Justin Lemkul]

On 4/25/13 9:10 AM, Souilem Safa wrote:
> Dear Justin,
> Please I want to ask you for the calculation of interfacial tension from
> the formula : 1/2 (Pz - (px+py)/2))*Lz
> Should I calculate the interfacial tension in every step and take the
> average interfacial tension for all the steps or should I take the average
> of the presssure tensors from all the steps and calculate the interfacial
> tension which will be only one value? Because it gives different values.

Beyond my area of expertise.  Maybe someone who does this kind of work can 
answer this.

-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

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