[gmx-users] Surface tension/pressure calculation

[Merril Mathew]

Dear all,

I would like to calculate surface tension/pressure of my monolayer
simulation. I have two monolayers of lipid each side of a water box. So
four interfaces; vaccum/lipid, lipid/water, water/lipid and lipid/vaccum. I
used NVT simulation. Is there a way to calculate surface tension/pressure
of lipid/water in my system using GROMACS tools?

I used: gmx energy to get #Surf*SurfTens. What does this do?
Is it possible to calculate the surface tension of my monolayers using the
formula:

 [image: Inline images 1]
I can get Pzz, Pxx and Pyy for my system from gmx_energy. Is Lz the box
size in Z direction, i.e normal to my monolayer in nanometers? If I solve
this equation does the value mean the average surface tension of my
monolayers?

Thanks,
Merril.