[gmx-users] How to fix interfacial tension in NPT
safasouilem1 at gmail.com
Thu Apr 25 16:52:23 CEST 2013
Thank you for your reply :) I will look further
On 25 April 2013 23:18, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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