Journal of Computational Chemistry

Volume 22, Issue 2; Pages: 184-195

###
An Adaptive Tree Code for Potential Energy Evaluation in Classical Molecular Simulations

Zhong-Hui Duan,
Robert Krasny

**ABSTRACT **
A tree code algorithm is presented for rapid evaluation of the
potential energy in classical molecular systems. The algorithm
treats a general nonbonded pairwise particle interaction,
including the Coulomb and London dispersion potentials as special
cases. The energy of the system is computed recursively as a sum
of group-group interactions. The algorithm uses several adaptive
techniques to reduce the execution time such as an adaptive tree
structure and variable order multipole approximation. Two test
cases are presented, a random set of particles representing a
solvent and a set of particles lying on a B-spline curve
representing a supercoiled DNA molecule. The results show that
the tree code is significantly faster than direct summation for
systems having a large number of particles; the crossover point
and speedup depend on the accuracy requested.

full text
(Gzipped PS )
link to the paper on JCC