pair style reax

Swastik, I’m familiar with reax/c/kk but not very familiar with reax, so I’m re-posting your Q to the list.


technically, it should be possible, but i would not expect it to be
trivial to do. in addition REAX is no longer under active maintenance,
so it is not likely that you'll get help on this from the LAMMPS
developers, and finally - and most importantly - due to the very
nature of ReaxFF calculations, it is not recommended to use any of the
ReaxFF implementations with pair style hybrid. while there are
limitations to where hybrid styles are applicable in combination with
manybody potentials, those are much more severe with ReaxFF.


Also, the reax pair style is Fortran,
and the Fortran lib (in lib/reax) is not
setup to allow a subset of atom types
to be used (ditto for the charge equilibration
part I think) - so there are fundamental
problems using the Fortran version with
pair hybrid.