Accelerating molecular dynamics simulations with population annealing

Henrik Christiansen, Martin Weigel, Wolfhard Janke

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Abstract

Population annealing is a powerful tool for large-scale Monte Carlo simulations. We adapt this method to molecular dynamics simulations and demonstrate its excellent accelerating effect by simulating the folding of a short peptide commonly used to gauge the performance of algorithms. The method is compared to the well established parallel tempering approach and is found to yield similar performance for the same computational resources. In contrast to other methods, however, population annealing scales to a nearly arbitrary number of parallel processors, and it is thus a unique tool that enables molecular dynamics to tap into the massively parallel computing power available in supercomputers that is so much needed for a range of difficult computational problems.
Original languageEnglish
Article number060602
Number of pages5
JournalPhysical Review Letters
Volume122
Issue number6
Early online date14 Feb 2019
DOIs
Publication statusPublished - 15 Feb 2019

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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