Dear lammps Users
Recently i do some research using REAXFF. Some things confuse me about the command-fix reax/c/bonds. I use this command to calculate the bonds information. I don’t know can i distinguish the single bond, the sigma bong, the Pi bond and other bond according to the output file. Until now ,i can only know the bond order from the output file.
yours sincerely
Dear lammps Users
Recently i do some research using REAXFF. Some things confuse me about the
command-fix reax/c/bonds. I use this command to calculate the bonds
information. I don't know can i distinguish the single bond, the sigma
bong, the Pi bond and other bond according to the output file. Until now ,i
can only know the bond order from the output file.
so you identify which bond order corresponds to a sigma bond and which
to a pi bond. ask any chemist, if you cannot figure it out by
yourself.
axel.
p.s.: i don't think there were any "bongs" involved in the development
of reaxff.
This command identifies chemically-bonded clusters based on bond order. In this context, bond order is total bond order as defined by ReaxFF:
BO = BO_s + BO_pi + BO_pi2
If you want something else, you are going to have to modify the code.
Aidan