1096-987X/asset/JCC_centre.gif?v=1&s=b0d6b2f567f5e92bfd33499dcef2c15d54c9375d)
An adaptive treecode for computing nonbonded potential energy in classical molecular systems
Article first published online: 13 DEC 2000
DOI: 10.1002/1096-987X(20010130)22:2<184::AID-JCC6>3.0.CO;2-7
Copyright © 2001 John Wiley & Sons, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
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How to Cite
Duan, Z.-H. and Krasny, R. (2001), An adaptive treecode for computing nonbonded potential energy in classical molecular systems. Journal of Computational Chemistry, 22: 184–195. doi: 10.1002/1096-987X(20010130)22:2<184::AID-JCC6>3.0.CO;2-7
Publication History
- Issue published online: 13 DEC 2000
- Article first published online: 13 DEC 2000
- Manuscript Accepted: 28 JUL 2000
- Manuscript Received: 8 SEP 1999
Funded by
- University of Michigan Rackham Faculty Fellowship
- National Science Foundation. Grant Numbers: DMS-9506452, DMS-9973293
- Abstract
- Article
- References
- Cited By
Keywords:
- adaptive treecode;
- nonbonded potential energy;
- classical molecular system;
- multipole approximation
Abstract
A treecode algorithm is presented for rapid computation of the nonbonded potential energy in classical molecular systems. The algorithm treats a general form of pairwise particle interaction with the Coulomb and London dispersion potentials as special cases. The energy is computed as a sum of group–group interactions using a variant of Appel's recursive strategy. Several adaptive techniques are employed to reduce the execution time. These include an adaptive tree with nonuniform rectangular cells, variable order multipole approximation, and a run-time choice between direct summation and multipole approximation for each group–group interaction. The multipole approximation is derived by Taylor expansion in Cartesian coordinates, and the necessary coefficients are computed using a recurrence relation. An error bound is derived and used to select the order of approximation. Test results are presented for a variety of systems. © 2000 John Wiley & Sons, Inc. J Comput Chem 22: 184–195, 2001