On Sat, Aug 13, 2011 at 05:43, Amit Choubey <kgp.a...@gmail.com> wrote: > The largest charge group contains 267 atoms. The maximum is 32.
Column 6 in the [atoms] section of the .top file defines the charge group. If you want each atom to be in its own charge group, you can set this to the same number as the atom number (column 1). Cheers, Bogdan -- 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
