reaxFF charges

Dear Experts

Is there a possibility in LAMMPS using reaxFF to use the assigned charges at the start in the data file and turn off the charge equilibriation step in each of the minimization step.


Milinda Samaraweera
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT

Yes, but only with pair_style reax/c, not pair_style reax. Just don't
use fix qeq/reax and make sure to turn off the check on whether or not
to require qeq/reax fix. Please see pair_style reax/c doc page.