Thanks Bogdan, defining each atom as a charge group solves the grompp issue. Also here the atoms interact via non-bonded potentials. I think its a better way to simulate the line charge.
Amit On Sat, Aug 13, 2011 at 8:29 AM, Bogdan Costescu <bcoste...@gmail.com>wrote: > 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 >
-- 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
