It is probably due to the fact that z-dimensions are different in your two systems. Check "Surface tension coupling" in the manual.
Cheers, Pedro. 2010/8/24 Ozge Engin <[email protected]> > 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 > ★☆ > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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