reaxFF charges

Milinda_Samaraweera · January 23, 2013, 10:06pm

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.

best

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

Ray_Shan · January 23, 2013, 10:20pm

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.

Ray