I have been trying to model ZnO and water system using ReaxFF and find that the ReaxFF parameters in lammps do not give me the right bulk water property (e.g., boiling point). I am wondering whether the more recently published ReaxFF parameter sets
(e.g. van Duin et al., JPC-A 2010) are available in lammps format or a format that can be implemented into lammps. I hope the parameter sets based on van Duin et al., JPC-A 2010 will give ma a better bulk water property,
Ying Sun, Ph.D.
Mechanical Engineering and Mechanics