Hi,
I am trying to simulate a galvanic replacement reaction between aqueous Au(III) and a silver surface. Would fix qeq/point be a bad method to calculate charges because it equalizes the electronegativity of atoms with the global electronegativity? If so, what would be a better method to use in lammps?
Thanks,
Nat
“Global” electronegativity is a result of averaged electronegativity within the group. If the group is “all” it is global; if the group is a specific group, then charge transfer is only performed for all atoms within the group - achieving “local” charge equilibration. All fix qeq styles so the same so you just need to choose one with the charge model you want.