[lammps-users] how to modify reaxff parameters?

Hi all,

I’m trying to use ReaxFF to simulate phase transition of an organic crystal ( hexamethylenetetraminium-3,5-dinitrobenzoate-3,5-dinitrobenzoic acid monohydrate crystal, C12 H18 N6 O6 ). I would like to modify the ReaxFF parameters in the ffield.reax file. Can anyone suggest me references?

Thank you.


Have you tried a literature search?