[lammps-users] reaxff and charge equilibration

Dear Lammps users and developers,

I have noticed that the charge equilibration needed by the ReaxFF
potential is implemented independently of the reaxff fortran library.
I was wondering if someone has tried implementing
a different charge equilibration method than EEM, such as QTPIE and
would be willing to share some thoughts on this. I also know that is a
"coming attraction" of Lammps, so perhaps developers can tell more
about that.

Paolo Valentini

In the current ReaxFF, charge equil (qeq) is part of the
pair style. In the next ReaxFF implementation it will
be a stand-alone fix, so that it can be called by ReaxFF
or other potentials. That would also make it easier
to try other qeq schemes.