[gmx-users] interfacial-tension-interface simulation
safasouilem1 at gmail.com
Thu Apr 25 16:57:19 CEST 2013
Dear Gromacs users,
I'm simulating a water-oil interface. From litterature interfacial tension
is determined from pressure tensors as follows:1/2 (Pz - (px+py)/2))*Lz
Where Pz, Px and Py are the pressure tensors in the different axis.
I did a NPT simulation step and I want to check my interfacial tension
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.
Can any one help me in that? thanks
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