ArticleJournal of computational chemistry2008
Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities.
Article in Journal of computational chemistry, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Quantum mechanical force fields for condensed phase molecular simulations.Journal of physics. Condensed matter : an Institute of Physics journal · 2017Article
- Multipolar Ewald methods, 1: theory, accuracy, and performance.Journal of chemical theory and computation · 2015Article
- Intermediate electrostatic field for the elongation method.Journal of molecular modeling · 2014Article
- Classical electrostatics for biomolecular simulations.Chemical reviews · 2014Review
- A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Journal of chemical theory and computation · 2013Article
- Density-functional expansion methods: Grand challenges.Theoretical chemistry accounts · 2012Article
- Density-functional expansion methods: generalization of the auxiliary basis.The Journal of chemical physics · 2011Article
- Atomic forces for geometry-dependent point multipole and gaussian multipole models.Journal of computational chemistry · 2010Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
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 approximately 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 70S ribosome functional complex containing an assembly of transfer and messenger RNAs.
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Registered trials
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