[lammps-users] ReaxFF charges

Dear Lammps users,
I am modeling glucose oxidation using ReaxFF force field. Is there a way to print charges computed by ReaxFF (by EEM method) or the dipole moment to the dump or the log file?

Not unless fix reax/bonds includes that info in the file it writes out.
I suppose it could be added.
Aidan may want to comment.


ReaxFF does not calculate dipole moments, only atom charges. The atom
charges are reported in the file generated by fix reax/bonds. However, since
the ReaxFF charges are stored in LAMMPS Atom::q array, you can also access
them using the normal LAMMPS methods for accessing charge. For example:

dump 1 all custom 100 dump.reax.tatb id type q x y z


Dear Adian, Steve and ChenChen,

Thanks for replying.