@article{7834a0c80ea64ce9ac182a6d330eace0,
title = "Singularity-free constraint on molecular dynamics beyond Lagrange multiplier",
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.",
keywords = "Constraint dynamics, Gauss{\textquoteright} principle of least constraint, linear molecule",
author = "Tomonori Hirano and Lin Wang and Akihiro Morita",
note = "Funding Information: This work was supported by the Grants-in-Aid for Scientific Research [grant number JP25104003], [grant number JP26288003] by the Japan Society for the Promotion of Science (JSPS), Japan. Publisher Copyright: {\textcopyright} 2018 Informa UK Limited, trading as Taylor & Francis Group.",
year = "2018",
month = aug,
day = "13",
doi = "10.1080/08927022.2018.1467012",
language = "English",
volume = "44",
pages = "965--972",
journal = "Molecular Simulation",
issn = "0892-7022",
publisher = "Taylor and Francis Ltd.",
number = "12",
}