Reactive MD in LAMMPS for a 2×2 system


Is there a way to run reactive MD for a 2×2 system (say for a simple SN2 reaction) in LAMMPS?

I came across implementations in CHARMM (eg. MS-VALBOND) and other softwares, but I’m specifically looking for one in LAMMPS. I’m not sure if ReaxFF is suitable for SN2 reactions.


You can use ‘fix bond/react’ to model specific reactions using classical force fields