Dear all, I want to do vacuum simulations for calculating partition coefficients. I found the appropriate options for gromacs 5 through one of the previous threads.
cutoff-scheme = group ns_type = grid rlist = 0 nstlist = 0 vdwtype = cutoff rvdw = 0 coulombtype = cutoff rcoulomb = 0 pbc = no I get a warning error and a warning while running these with gromacs 2018 Fatal error: Domain decomposition does not work with nstlist=0 NOTE 1 [file ti_31.mdp]: The group cutoff scheme is deprecated since GROMACS 5.0 and will be removed in a future release when all interaction forms are supported for the verlet scheme. The verlet scheme already scales better, and it is compatible with GPUs and other accelerators. with verlet scheme nstlist = 0 is not supported. What would be correct options to for running these vacuum simulations with 2018 and above versions? Regards, Aishwary -- 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.
