Accelerating molecular dynamics simulations with population annealing

Henrik Christiansen, Martin Weigel, Wolfhard Janke

Research output: Contribution to journalArticle

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.
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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molecular dynamics
supercomputers
annealing
tempering
taps
folding
peptides
central processing units
resources
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Accelerating molecular dynamics simulations with population annealing. / Christiansen, Henrik; Weigel, Martin; Janke, Wolfhard.

In: Physical Review Letters, Vol. 122, No. 6, 060602, 15.02.2019.

Research output: Contribution to journalArticle

Christiansen, Henrik ; Weigel, Martin ; Janke, Wolfhard. / Accelerating molecular dynamics simulations with population annealing. In: Physical Review Letters. 2019 ; Vol. 122, No. 6.
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