[LAMMPS] - Assign charge between atoms

Emerson_Parazzi_Lyra · May 2, 2020, 5:56pm

Dear colleagues,

I’m new here in the group.

I would like to know how I could put a charge in the middle of a bond of atoms (a charge offset, i mean)?

Suppose I have an A-B bond, I would like to place a charge in the middle of the A-B bond.

What would be the approach to do this? What types of commands could I use?

Thanks for your time.

Emerson Parazzi Lyra

PhD candidate

Laboratory of Analysis, Simulation and Synthesis of Chemical Processes

School of Chemical Engineering

University of Campinas
500 Albert Einstein Ave, Campinas, SP, 13083-852, Brazil

akohlmey · May 2, 2020, 10:19pm

it is not quite clear what you are asking for.
initial positions and geometries can be defined through a data file.

can you explain in more detail what you are trying to model and what should happen to the forces on those additional charges?

axel.