Hi Elisabeth -
On Sun, Mar 31, 2013 at 8:28 PM, Elisabeth <katesed...@gmail.com> wrote: > Thanks Vitaly. I am wondering what is the use of semiisotropic with 0 > compressibility in Z then? I was hoping to run NPT to secure a fixed > pressure. > Please, read about Gibbs phase rule... This is your case. Anisotropic P-coupling is for certain tasks with anisotropic systems, i.e. where you have a large non-spherical object, such as nanotube or graphene. It is not for liquid/non-liquid interfaces. I also wanted to know if surface tension can be also calculated under NVT > (if NPT fails for this puporse) > > I believe surface tension should be calculate ONLY from fixed-volume simulations. By definition of the property, isn't it? > Thanks! > > > Dr. Vitaly Chaban -- 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
