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Calculations of a list of neighbors in Molecular Dynamics simulations

✍ Scribed by Virginia Yip; Ron Elber

Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
650 KB
Volume
10
Category
Article
ISSN
0192-8651

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✦ Synopsis

The algorithm is based on a grid search and on partitioning of the atoms into boxes rather than on calculations of distances. The effort associated with the generation of the box list grows only linearly with the number of atoms. The algorithm is particularly advantageous for solvated systems. Test calculations show significant savings in CPU time and storage compared to commonly used algorithms for systems containing in excess of ca. 600 atoms.

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