choosing the electrostatic treatment seems to be the least of your problems: once you turn off the PBC, water molecules will coalesce into a spherical droplet in order to minimize the surface energy, so you first have to ask yourself if a nanometric water droplet suits your needs. Not a simulation issue, rather a surface chemistry fact.
On Tue, Aug 4, 2015 at 2:24 PM, Rodney Versace Babilonia < rvers...@ccny.cuny.edu> wrote: > Hi all, > > I am trying to simulate the effusion process of water through hole in a > very thin film. The film is partitioning the water box, I wish to count the > numbers of waters before and after the simulation in each compartment, but > I am afraid that the use of periodic boundary conditions will make waters > from one side going to the other side through the boundaries and that > affect my counting, in case I turn off the PBC, what kind of electrostatic > treatment should I use? > > Thanks > > -Rod > > -- > 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. > -- _____________ Prof. Dr. André Farias de Moura Department of Chemistry Federal University of São Carlos São Carlos - Brazil phone: +55-16-3351-8090 -- 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.
