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! Karina
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