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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year

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Volume 227, Issue 2-3


Efficient Coding of the Minimum Image Convention

Ulrich K. Deiters
Published Online: 2013-01-28 | DOI: https://doi.org/10.1524/zpch.2013.0311


The computation of distances between interactions sites while observing the minimum image convention is one of the most frequently performed operations in computer simulations of fluids. In this work several ways of encoding the minimum image convention are discussed and their performances on different computers compared. It turns out that the optimal choice for the algorithm depends on the computer type as well as the optimization level of the compiler, and that a well adapted algorithm can achieve a significant reduction of the computation time.

Keywords: Computer Simulation; Fluid Phases; Periodic Boundary Conditions; Code Optimization

About the article

* Correspondence address: University of Cologne, Institute of Physical Chemistry, Luxemburger Str. 116, 50939 Köln, Deutschland,

Published Online: 2013-01-28

Published in Print: 2013-03-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 2-3, Pages 345–352, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0311.

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