[lammps-users] some questions about ReaxFF for TiO2

Hi, lammps-users

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: