[gmx-users] How to fix interfacial tension in NPT
jalemkul at vt.edu
Thu Apr 25 16:18:36 CEST 2013
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
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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