Hi all, I am using walls in the cowboy mode, GMX v. 2016.3, system is a porous membrane (periodic in XY) with water and ions -- everything works fine with pbc=xyz and no walls. With walls, mdrun throws "Software inconsistency error: Lost particles while sorting."
mdp exerpt below: pbc = xy nwall = 2 wall-type = 12-6 wall-r-linpot = 0.0 wall_atomtype = opls_996 opls_996 wall-ewald-zfac = 3 periodic_molecules = yes ns_type = grid rlist = 1.0 coulombtype = pme ewald-geometry = 3dc fourierspacing = 0.135 rcoulomb = 1.0 rvdw = 1.0 vdwtype = cut-off cutoff-scheme = Verlet This uses a custom type "opls_996" properly defined in ffnonbonded of the FF (custom OPLSAA). Any suggestions? I can provide more info, if needed. Thank you, Alex -- 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.
