Fix gcmc with multiple molecules

Try adding the lines in the datafile

X extra bond per atom
X extra angle per atom
X extra angle per atom

X is a number based on the topology of the molecule.

The last line may not be necessary if u dont have dihedrals .

Lammps needs to keep track of 1 2 , 1 3, 14 neighbours.

Hope it helps


Thanks Arun, but I am already adding extra angle and bond per atom.

create_box 4 total bond/types 2 angle/types 4 dihedral/types 4 extra/bond/per/atom 6 extra/angle/per/atom 7 extra/special/per/atom 6

The problem is that I do not understand the atom types I should use in molecule template file as I mentioned above.