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 October 15, 2025)
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Efficient implementation of periodic boundary conditions through integer calculations
Published
Author(s)
, 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
Pub Type
Journals
Download Paper
Keywords
molecular simulation, integer arithmetic, periodic boundary conditions
Citation
Issues
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Created December 18, 2018, Updated October 14, 2021