Singularity-free constraint on molecular dynamics beyond Lagrange multiplier

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


Dive into the research topics of 'Singularity-free constraint on molecular dynamics beyond Lagrange multiplier'. Together they form a unique fingerprint.

Cite this