Hi all, I am trying to calculate the surface tension of hexane/water interface. I used two different ensembles: constant particle, volume, temperature (NVT), and constant area but let the box fluctuate on the z axis (NAɣT). Everything except the ensemble is the same for two simulation set-up s: number of molecules, temperature, temperature coupling, electrostatic and VDW interaction schemes, cut-off etc.
I found a value close to the experimental one (52 dyn/cm) by using the NVT ensemble. In order to check whether it is dependent on the system size, I tried different sized systems, but it does not change. The results were the same within the error bars, which is good. However, when I attempt to change the ensemble to NAɣT I found different result. It is around 48 (1) dyn/cm. Actually, I expected to have the same values with the two ensembles, but not. Am I missing something that is straightforward? Regards -- Ozge Engin ★☆
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