About initial charge assignment for Reax/c

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1

Hi lammps users,

In the example input file for Zn-O-H system (examples/reax/Zn_O_H) coming with Lammps package, the initial charges were set to zero for all atoms, which puzzles me a bit. Should they be set to -2 for O and +2 for Zn? Or the initial charges don't matter and will be modified during the calculations? Thanks a lot.

Chunguang

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Charges in most variable charge potentials, including ReaxFF, are not
formal charges, instead they are partial charges. Initial charges
should not be set to formal charges, such as +2/-2 for Zn/O. But it
does not matter, since ReaxFF finds equilibrium charges on atoms.

Ray