Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

研究成果: Article

抜粋

Massively parallel divide-and-conquer density functional tight-binding (DC-DFTB) molecular dynamics and metadynamics simulations are efficient approaches for describing various chemical reactions and dynamic processes of large complex systems via quantum mechanics. In this study, DC-DFTB simulations were combined with multi-replica techniques. Specifically, multiple walkers metadynamics, replica exchange molecular dynamics, and parallel tempering metadynamics methods were implemented hierarchically into the in-house Dcdftbmd program. Test simulations in an aqueous phase of the internal rotation of formamide and conformational changes of dialanine showed that the newly developed extensions increase the sampling efficiency and the exploration capabilities in DC-DFTB configuration space.

元の言語English
ページ(範囲)1759-1772
ページ数14
ジャーナルJournal of Computational Chemistry
41
発行部数19
DOI
出版物ステータスPublished - 2020 7 15

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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