[lammps-users] ReaxFF charges

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1

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?

2

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.

Steve

3

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

Aidan

4

Dear Adian, Steve and ChenChen,

Thanks for replying.

Best,
Vishal