Different charge values for same atom

Hi all,

I would like to specify charge value of an atom changing with respect to interacting atom. I mean suppose I have atoms 1,2,3. Charge of 1 is value of A for 1-3 interaction and it is value of B for 2-3 interaction(lats say using pair_style lj/cut/coul/cut). Physically, it didnt seems like very meaningful to me at first, but there are papers presenting these kind of results using DFT. So is it possible to do this in LAMMPS? I’m generating my own data file that is the position and charges of atoms and I couldnt find any idea for this changing value of charges.

Tolga AKINER, BSc.

Bogazici University

Mechanical Engineering Department