Reaxff Parameterization

Dear Dev

May I ask if there is ant tutorial how to parameterize the reaxff parameter and plug it into lammps from DFT calculation?



Hi Min,

LAMMPS does not do parameterization for ReaxFF, only the stand-alone
ReaxFF code does that. However, force field files are interchangeable
for the stand-alone ReaxFF code and LAMMPS reax and reax/c. Once you
develop your own force field with the stand-alone code, you can use it
in LAMMPS seamlessly.

You can visit Prof. Adri van Duin's website for more information on
the stand-alone code, Manual and parameterizing ReaxFF force fields:


And I would add that if you can figure out a quick/automated/robust
way to do what you are asking, you can probably get a PhD
thesis with it, if you don't have one already.