Singularity-free constraint on molecular dynamics beyond Lagrange multiplier

Tomonori Hirano, Lin Wang, Akihiro Morita

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


We propose a constraint algorithm of molecular dynamics (MD) in the case that the Lagrange multipliers would bring about singularity, such as the constraint of linear molecules. Present extension to allow for the singular constraints is readily implemented in MD programs, and demonstrates stable and efficient performance to treat various singular constraints during the MD simulation.

Original languageEnglish
Pages (from-to)965-972
Number of pages8
JournalMolecular Simulation
Issue number12
Publication statusPublished - 2018 Aug 13


  • Constraint dynamics
  • Gauss’ principle of least constraint
  • linear molecule

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics


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