I am a postdoc in sustech university, China.
Recently, I read paper ”Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems” in Langmuir. I tried to use the reaxff potential file provided in the supplementary materials of this paper.
I have some questions about how to use the potential file.
Firstly, I copy the data in the 2nd supplementary pdf as a potential file named as ffield.reax.TiO, and it used in the following LAMMPS command:
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.TiO Ti O
the file lmp_control is as follows: