[gmx-users] Interfacial tension of liquid-liquid system

Karina Kovalchuk karina.kovalchuk at gmail.com
Sun Oct 30 21:12:06 CET 2011

Dear all,

I am trying to calculate interfacial tension between Xylene/CHCl3 mixture
and water. I have created a box (5*5*15) with a water layer in the middle.
I run NVT for 200ps to stabilize the temperature (298 K). After that I run
NPT equilibration for ref_p =1 bar with Berendsen isotropic pressure
coupling. The average pressure in the system reach 1 bar after 600ps. For
interfacial tension estimation I tried to run P-R isotropic coupling but
the pressure gets very high - about 20bar and surf*surfTen value is about
50 mN/m while the tabulated should be around 38 mN/m.

Could please someone advice on how to choose the correct settings for
obtaining the interfacial tension. Further I plan to add surfactants to the
system to calculate the interfacial tension with surfactant present at the
interface with different concentrations.

Any comments are greatly appreciated!

Many thanks!
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