I am trying to do a hydrogen combustion simulation using ReaxFF reactive forcefield regarding the paper, J. Phys. Chem. A 2011, 115, 960–972. I simulated the system containing hydrogen and oxygen molecules for 1 ns and got the trajectory file. Now I am struggling with the analysis. So can you help me with how to extract necessary information regarding bond order and the kinetics of the system? How to open and visualize bond.reax output file?
I really appreciate any help you can provide.
Kavya C S