Dear Dr. Moura, Thank you for your answer. I equilibrated the cell under NPT and then extended the Z direction to get a surface. Since I run NVT and Z is extended, I see no pressure dependence and surface tension values are similar for all P from 50 to 1000 bar. which is attributed to the fact that Z is extended and system tends to expand regardless of the pressure that was imposed in the initial NPT runs. I have no gas, it is liqiuid-vaccum and wanted to know if there is anyway to capture effect of pressure. From your answer I think there is no such possibility...
Please comment if the answer is positive, Thank you On 4 April 2013 10:32, André Farias de Moura <[email protected]> wrote: > There's no simple answer for that. If you apply a lateral pressure (xy > plane) and the system is evacuated in the z direction, the only thing that > you might expect is that your system would be squeezed in that direction, > and then the lateral pressure would relax. > > If you're thinking about a gas exerting a pressure on the interface, your > system would need to have a pressurized gas instead of vacuum in the z > direction. Please note that pressure would arise from the gas you have put > into the box and not from an external pressure bath (I would stick to NVT > for such a model). Among the possible issue you might face, the gas would > probably be partially miscible in the liquid phase for high pressures. > > I hope it helps. > > cheers > > Andre > > > On Wed, Apr 3, 2013 at 11:07 PM, Elisabeth <[email protected]> wrote: > > > Hello all, > > > > Does anyone know how one can study the effect of pressure on surface > > tension of pure liquids? > > > > Thanks, > > -- > > gmx-users mailing list [email protected] > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists > > > > > > > -- > _____________ > > Prof. Dr. André Farias de Moura > Department of Chemistry > Federal University of São Carlos > São Carlos - Brazil > phone: +55-16-3351-8090 > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
