Efficient implementation of periodic boundary conditions in Monte Carlo simulation
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - (2018) vom: 18. Dez. |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2018
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Monte Carlo integer arithmetic molecular simulation periodic boundary conditions rectangular box |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. Determination of the shortest distances between particles is one of the most time-consuming parts of molecular simulation by the Monte Carlo method. 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 periodic boundary conditions in cubic and rectangular boxes, which, in turn, increases the performance. Performance of the improved procedure was tested in NVT Monte Carlo simulations for liquid krypton and water. © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 27.02.2024 published: Print-Electronic Citation Status Publisher |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25757 |