Dear Chris Thanks again for your reply.
On Sat, Jun 2, 2012 at 10:52 PM, Christopher Neale < chris.ne...@mail.utoronto.ca> wrote: > I suspect that you can find an equation to relate the surface tension to > the ratio of the pressure along z to the pressure along xy that is required > to maintain the unit cell of a semi-isotropic simulation approximately > constant when you use the same compressibility in all dimensions. > Actually there is an equation to calculate surface tension by lateral pressure and normal pressure. [image: Inline image 1] 1/2 shows there are two interfaces. Lz is the lenth of box-z. Pn(Z) is normal pressure. Pt(Z) is (press-x + press-y)/2. But pressure must be gotten by correct simulation. > You might even find an equation that was based on the rate of unit cell > deformation when applying the same pressure in all dimensions. Since this > is a non-equilibrium simulation you may need to run many of them to get an > average rate. > Sorry I don't know how to contact the rate to the surface tension. Or should I use this rate to set my pressure or compressbility? > > Alternatively, you might consider simulating a spherical glob of decane in > a water bath and finding equations that relate the aspherocity to the > surface tension. > It's interesting and I am thinking about it. It needs a lot of work to do. aha > If I were you, I'd look into physics textbooks to find some relation like > this that you can use. > > Chris. > > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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