An Efficient Random Number Generation Method for Molecular Simulation

Kiyoshiro Okada, Paul E. Brumby, Kenji Yasuoka

Research output: Contribution to journalArticlepeer-review

Abstract

We propose a new random number generation method, which is the fastest and the simplest of its kind, for use with molecular simulation. We also discuss the possibility of using this method with various other numerical calculations. To demonstrate the significant increases in calculation speeds that can be gained by using our method, we present a comparison with prior methods for dissipative particle dynamics (DPD) simulations. The DPD method uses random numbers to reproduce thermal fluctuations of molecules. As such, an efficient method to generate random numbers in parallel computing environments has been widely sought after. Several random number generation methods have been developed that use encryption. In this study, we establish for the first time that random numbers with desirable properties exist in the particle coordinates used in DPD calculations. We propose a method for generating random numbers without encryption that utilizes this source of randomness. This is an innovative method with minimal computational cost, since it is not dependent on a complicated random number generation algorithm or an encryption process. Furthermore, our method may lead to faster random number generation for many other physical and chemical simulations.

Original languageEnglish
Pages (from-to)71-78
Number of pages8
JournalJournal of Chemical Information and Modeling
Volume62
Issue number1
DOIs
Publication statusPublished - 2022 Jan 10
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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