DEa Users, My system involves protein in vacuum - 80 atoms in box of 9x9x9 nm3. I want to use PME in my mdp:
rcoulomb = 2.0 coulombtype = PME pme_order = 4 fourierspacing = 0.12 The cutoff needs to stay like this, I have my own tables with VDW, bonds, angles and dihedrals. i got the NOTE: The optimal PME mesh load for parallel simulations is below 0.5 and for highly parallel simulations between 0.25 and 0.33, for higher performance, increase the cut-off and the PME grid spacing what setting would you suggest to use on 8 CPUs? Steven -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
