Add new settings (coefficents) to specific group atoms

Dear LAMMPS users,

I am updating the coefficients (bond/angle) via “include new_data.settings” after the completion of one simulation run. And I only want to update these new data settings on selected group IDs.

So any appropriate suggestion will be very helpful.

I think here I need information about how to use a “for loop” in LAMMPS? So I can consider specific group IDs and then implement “include new_data.settings” file on them.

Thank you & kind regards!

That is not possible. Any force field parameters are tied to the corresponding atom, bond, angle, dihedral, or improper types. Those cannot be changed for individual atoms. All you can do is to store all possible parameters as different atom/bond/angle/dihedral/improper types at the very beginning and then change atom/bond/angle/dihedral/improper types for individual atoms, or pairs, triples, or quadruples as required by the corresponding force field style.