Hello to all Dear Gromacs Users I'm modeling a lipid monolayer with vacuum space on top of it and with periodic boundary conditions in xyz directions. the vacuum space is about 10nm to minimize any possible effect of periodicity. for using ewald summation as manual mentions :
*"The geometry to use for Ewald summations. 3d means the sum is performed in all three dimensions. If your system has a slab geometry in the x-y plane you can try to increase box z dimension and use the 3dc geometry. The reciprocal sum is still performed in 3d, but a force and potential correction applied in the z dimension to produce a pseudo-2d summation. In the future there might also be a true2d option, but this is not working y"* however it causes warning : With PME and ewald_geometry = 3dc you should use pbc = xy since I can't use pbc=xy , can I use 3dc with pbc in xyz and ignore the warning ? how this affect results? Thanks for your time and attention Ali -- 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.
