Actually you can check both density and surface tension values to understand if it is bulk or interface. To calculate the surface tension as a function of Z, I can suggest you to use Gromacs_LP gromacs source code (which you can download from http://repo.or.cz/w/gromacs.git/shortlog/refs/heads/release-4-5-localpressure )
On Tue, Jun 16, 2015 at 8:48 PM, Siddhesh Kamat <canalesvc...@gmail.com> wrote: > Hello everyone, > > > I am working on a system comprising of two solvents (hexane and water) and > i have placed acid molecules ( from 0 to 40) at the interface (NAPzT > ensemble). I have two questions: > > 1. The number of acid molecules at acid-water and acid-hexane may not > necessarily be the same. So how do I make sure that which one is in bulk > and which is at interface? I can get an approximate idea using density > profiles but what to do to get an exact count? > > 2. I need to calculate surface tension as a function of Z. gmx energy > provides a time average. What is the easiest option available? > > Any suggestion will be highly appreciated. > > Siddhesh Kamat > Graduate Student > Rutgers University > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.