Group number limit

Again, there is no reason you can't assign molecule IDs however you
wish. You could assign each patch in your C60s to be unique
molecule IDs, when you read them in from a data file. Many commands
in LAMMPS work on molecules (as opposed to groups), e.g. fix rigid
or the set command, so if there isn't one that does what you want, you
can always add a new molecule-based command.

Steve

suzan,

Again, there is no reason you can't assign molecule IDs however you
wish. You could assign each patch in your C60s to be unique
molecule IDs, when you read them in from a data file. Many commands
in LAMMPS work on molecules (as opposed to groups), e.g. fix rigid
or the set command, so if there isn't one that does what you want, you
can always add a new molecule-based command.

even more so, charges can be assigned to individual atoms
without being tied to any kind of molecule or group id.

it is probably best, you would post an example input
that illustrates your strategy and then we can make
more practical suggestions.

axel.