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

Justin Lemkul 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 
answer this.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list