A comparison of neighbor search algorithms for large rigid molecules

@article{Artemova2011ACO,
  title={A comparison of neighbor search algorithms for large rigid molecules},
  author={Svetlana Artemova and Sergei Grudinin and St{\'e}phane Redon},
  journal={Journal of Computational Chemistry},
  year={2011},
  volume={32}
}
Fast determination of neighboring atoms is an essential step in molecular dynamics simulations or Monte Carlo computations, and there exists a variety of algorithms to efficiently compute neighbor lists. However, most of these algorithms are general, and not specifically designed for a given type of application. As a result, although their average performance is satisfactory, they might be inappropriate in some specific application domains. In this article, we study the case of detecting… 
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