Fast Multipole Algorithms for the Lennard-Jones Potential
William D. Elliott and
John A. Board, Jr.
Abstract
This paper describes a new implementation of the Fast Multipole Algorithm (FMA)
to compute general 1/r^(2n) particle-to-particle potential functions in
addition to the Coulomb potential computed in the original FMA.
In particular we implemented the Lennard-Jones potential,
a source of non-bonded forces between atoms computed
in molecular dynamics simulations. The resulting O(N) FMA-LJ algorithm
computes to arbitrary precision the force and potential due to all atomic
pairwise interactions in the molecular dynamics simulation region.
Back to the Scientific Computions Group Home Page