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[lammps-users] reaxff and charge equilibration
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[lammps-users] reaxff and charge equilibration


From: "Pablo J. Valentini" <ghinoditacco@...24...>
Date: Thu, 23 Jul 2009 11:52:13 -0700

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.


Regards,
Paolo Valentini