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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 16 Sep 2017 09:34:41 -0400

On Sat, Sep 16, 2017 at 1:44 AM, Anubhav Roy <aroy13@...3211...> wrote:
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.

​by looking at the change in energy due to the distance between two selected atoms, you can do a projection of the full potential energy function on that distance. however, since ReaxFF is not a pairwise additive potential - unlike, say, lennard-jones or morse - this projection will change when the distances of these two atoms to other atoms changes.

there is no need of "weighting". the ReaxFF force field implementation simply computes the individual terms of the force field, most of which - as explained above - depend on more complex information than just the distance between two particles, and then sums the contribution into the per-atom force arrays. for the details of the potential functions employed, please have a look at the papers cited in the documentation of the reax and reax/c pair styles.


Yours Truly
Anubhav Roy
University of Alabama
Department of Aerospace Engineering and Mechanics
Tuscaloosa, U.S.

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.