Charged systems with ReaxFF

Dear all,

Is it possible to specify the total charge on the system, using either the reax or reax/c pair style? I would like the charge equilibration to optimize the charges under the constraint that the total charge of the system equals, say, +1. This is very easily done in the serial ReaxFF code (using the MOLCHARGE keyword), but I haven’t been able to find out how to do it in LAMMPS.

Aidan can answer this.


That is not currently supported in pair_style reax, nor reax/c (I think).
It could be done with some minor modifications to the code.

Thank you for your reply. Is it possible to put this in as a feature request? I had a look at the code, but unfortunately my programming skills are not good enough for me to make the proper changes.

I would very much appreciate if this functionality was implemented.

I can not promise to do this any time soon. But if someone wants to volunteer, I’ll be happy to help them out.