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Title of Journal: Chin Sci Bull

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Abbravation: Chinese Science Bulletin

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SP Science in China Press

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DOI

10.1006/aphy.1994.1066

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1861-9541

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The neighbor list algorithm for a parallelepiped b

Authors: ZhiWei Cui Yi Sun JianMin Qu
Publish Date: 2009/05/15
Volume: 54, Issue: 9, Pages: 1463-1469
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Abstract

In classic molecular dynamics MD simulations the conventional Verlet table cell linked list and many other techniques have been adopted to increase the computational efficiency However these methods are only applicable in cubic systems In this work the above techniques along with the metrictensor method are extended to handle NP ensembles so that MD simulations can be carried out under the most general loading conditions In order to do so a particular spatial Cartesian reference frame is proposed to determine the scaling matrix Also a combination method taking the advantages of the improved Verlet table and cell linked list is established to identify the neighbor atoms very quickly in a parallelepiped box An example using LennardJones potential is presented to verify the validity of the proposed algorithm

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