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Efficient implementation of periodic boundary conditions through integer calculations

Published

Author(s)

Eugene Paulechka, Dzmitry V. Shakhno, Aleh V. Shakhno

Abstract

Determination of the shortest distances between particles is one of the most time-consuming parts of molecular simulation. In this work, we demonstrate that the use of signed-integer storage of coordinates in a scaled box allows one to skip multiple conditional statements in realization of the periodic boundary conditions, which, in turn, increases the performance. Performance of the improved procedure was tested in the NVT Monte Carlo simulations for liquid krypton and water.
Citation
Journal of Computational Chemistry
Volume
40

Keywords

molecular simulation, integer arithmetic, periodic boundary conditions

Citation

Paulechka, E. , Shakhno, D. and Shakhno, A. (2018), Efficient implementation of periodic boundary conditions through integer calculations, Journal of Computational Chemistry, [online], https://doi.org/10.1002/jcc.25757, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925810 (Accessed March 4, 2024)
Created December 18, 2018, Updated October 14, 2021