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Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities
Author(s) -
Giese Timothy J.,
York Darrin M.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20946
Subject(s) - multipole expansion , fast multipole method , physics , linear scale , statistical physics , scaling , computational physics , mathematics , quantum mechanics , geometry , geodesy , geography
The development and implementation of a tree code (TC) and fast multipole method (FMM) for the efficient, linear‐scaling calculation of long‐range electrostatic interactions of particle distributions with variable shape and multipole character are described. The target application of these methods are stochastic boundary molecular simulations with polarizable force fields and/or combined quantum mechanical/molecular mechanical potentials. Linear‐scaling is accomplished through the adaptive decomposition of the system into a hierarchy of interacting particle sets. Two methods for effecting this decomposition are evaluated: fluc‐splitting and box‐splitting, for which the latter is demonstrated to be generally more accurate. In addition, a generalized termination criterion is developed that delivers optimal performance at fixed error tolerance that, in the case of quadrupole‐represented Drude water, effects a speed‐up by a factor of 2–3 relative to a multipole‐independent termination criteria. The FMM is shown to be ∼2–3 times faster than the TC, independent of the system size and multipole order of the particles. The TC and FMM are tested for a variety of static and polarizable water systems, and for the the 70 S ribosome functional complex containing an assembly of transfer and messenger RNAs. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008