Very good. Have you take a moment to define the box in the GRO file?
-- Dr. Vitaly V. Chaban, Department of Chemistry University of Rochester, Rochester, New York 14627-0216 On Thu, May 19, 2011 at 4:05 PM, Nilesh Dhumal <ndhu...@andrew.cmu.edu> wrote: > if I set pbc=xyz in energy minimization mdp file then I get following error > > ERROR: can only have neighborlist cut-off zero (=infinite) > with coulombtype = Cut-off or coulombtype = User and simple neighborsearch > without periodic boundary conditions (pbc = no) and > rcoulomb and rvdw set to zero > > ERROR: One of the box lengths is smaller than twice the cut-off length. > Increase the box size or decrease rlist. > > > Nilesh -- 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
