Singularity-free constraint on molecular dynamics beyond Lagrange multiplier. Issue 12 (13th August 2018)

• Record Type: Journal Article
• Authors: Hirano, Tomonori; Wang, Lin; Morita, Akihiro
• Is Part Of: Molecular simulation. Volume 44:Issue 12(2018)
• Page Start: 965
• Page End: 972
• Publication Date: 2018-08-13
• Subjects: Constraint dynamics -- linear molecule -- Gauss' principle of least constraint; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2018.1467012
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: 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.