Hi, I want to do a MD simulation in vacuum. So first I wanted to prepare the files for that with "grompp". But there I got the error that "With GBSA implicit solvent, rgbradii must be equal to rlist"
But the 2 values are the same in my .mdp file. Can you please show me where the failure is? define = -DPOSRES integrator = md emtol = 1000.0 emstep = 0.01 nsteps = 50000 nstlist = 1 ns_type = simple rgbradii = 0 rlist = 0 coulombtype = cutoff vdwtype = cutoff rcoulomb = 0 rvdw = 0 pbc = no epsilon_rf = 0 implicit_solvent = GBSA gb_algorithm = HCT gb_epsilon_solvent = 78.3 nstxout = 1 nstfout = 1 nstvout = 1 nstxtcout = 1 nstlog = 1 Thank you, Eva -- 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
