I have been using the reax/c package a while to model a reaction undergoing in water environment, but now I realizes a problem about the charges in reax/c. So the charges are assigned by solve the Qeq sparse equations based on the atomic hardness and electronegativity, if i plan to use a reax force field to model my reaction, where a molecule undergoes a bond-dissociation, and changes from a neutral molecule to an anion, will one set of electronegativity and hardness enough to model both the neutral states and the anion states, given that I include both cases in my reax force field training set?
Another question is that, In DFTB3 method(DF**TB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method), the hardness parameter is varied depending on the charged status of the atom. Is there a way to do the same thing in lammps reax/c? Thanks in advance for any help.