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[lammps-users] How does Lammps calculate Property/atom fx fy fz of an atom using ReaxFF
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[lammps-users] How does Lammps calculate Property/atom fx fy fz of an atom using ReaxFF


From: Anubhav Roy <aroy13@...3211...>
Date: Sat, 16 Sep 2017 00:44:18 -0500

Hello all,
  As far as I know from Lammps documentation "ReaxFF uses distance-dependent bond-order functions to represent the contributions of chemical bonding to the potential energy. " Now, I was wondering whether differentiating distance-dependent bond energy between any two atoms with respect to radius of separation between them can be perceived as force induced by one on another. If that is true does lammps use some weighing summation to calculate the total force on an atom which we get to know by command "Property/atom fx fy fz of an atom using ReaxFF". Thanks a lot.
Yours Truly
Anubhav Roy
University of Alabama
Department of Aerospace Engineering and Mechanics
Tuscaloosa, U.S.