Hi,
Thanks, steve. I am also curious about simulating all-atom cross-linking system with the ReaxFF in LAMMPS. I am wondering if the bond breaking and forming could go on automatically with ReaxFF. As it is developed, ReaxFF is meant to take angle and dihedral interactions as a function of bond orders. I perceive it as an spontaneous process of reaction. Is that ture? If not, what we could actually do with the ReaxFF in LAMMPS since no commands have come up to assist the reaction process?
Looking forward to your reply. Thanks in advance.
Sincerely,
Shuping Huang
Bond breaking and creation in automatic in ReaxFF and in
all bond-order potentials. There is a fix reax/bonds diagnostic
command to monitor what happens, but you don't control it.
Steve