[lammps-users] data format for Reax

Hi, Steve, and fellows

Just a quick question on read_data format for Reax.

For instance of Si/O system, in use of 'atom_style full', the charge 'q' should be zero for both Si and O, right? And if I make O=O bond as harmonic, should I also
get silicon atoms bonded together , otherwise like metal systems let them stand alone? Looking forward to your response. Cheers.

The charge equilibration part of ReaxFF will define
the charges, so just leave them 0.0. You shouldn't
define any bonds; ReaxFF will generate/destroy
bonds on the fly.

Steve