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000051221 084__ $$2WoS$$aChemistry, Physical
000051221 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000051221 1001_ $$0P:(DE-Juel1)132274$$aSutmann, G.$$b0$$uFZJ
000051221 245__ $$aOptimization of neighbor list techniques in liquid matter simulations
000051221 260__ $$aNew York, NY [u.a.]$$bElsevier$$c2006
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000051221 520__ $$aThe performance of neighbor list techniques in molecular dynamics simulations depends on a variety of parameters, which may be adjusted for maximum efficiency. Here, a model is presented which allows to choose optimal parameters for the performance of Verlet- and linked-cell lists. In several cases, an efficiency gain of approximate to 50% is found if parameters are chosen adequately. Test cases are presented for Lennard-Jones systems at different state points. Good agreement between analytical model and simulation results is found. (c) 2005 Elsevier B.V All rights reserved.
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000051221 65320 $$2Author$$aneighbor list techniques
000051221 65320 $$2Author$$aliquid matter simulations
000051221 65320 $$2Author$$aLennard-Jones systems
000051221 7001_ $$0P:(DE-HGF)0$$aStegailov, V.$$b1
000051221 773__ $$0PERI:(DE-600)1491496-7$$a10.1016/j.molliq.2005.11.029$$gVol. 125$$q125$$tJournal of molecular liquids$$v125$$x0167-7322$$y2006
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