Singularity-free constraint on molecular dynamics beyond Lagrange multiplier

Tomonori Hirano; Lin Wang; Akihiro Morita

doi:10.1080/08927022.2018.1467012

Singularity-free constraint on molecular dynamics beyond Lagrange multiplier

Tomonori Hirano, Lin Wang, Akihiro Morita

SCI - Chemistry

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Pages (from-to)	965-972
Number of pages	8
Journal	Molecular Simulation
Volume	44
Issue number	12
DOIs	https://doi.org/10.1080/08927022.2018.1467012
Publication status	Published - 2018 Aug 13

Keywords

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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10.1080/08927022.2018.1467012

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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.",

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AU - Hirano, Tomonori

AU - Wang, Lin

AU - Morita, Akihiro

N1 - 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: © 2018 Informa UK Limited, trading as Taylor & Francis Group.

PY - 2018/8/13

Y1 - 2018/8/13

N2 - 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.

AB - 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.

KW - Constraint dynamics

KW - Gauss’ principle of least constraint

KW - linear molecule

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ER -

Singularity-free constraint on molecular dynamics beyond Lagrange multiplier

Abstract

Keywords

ASJC Scopus subject areas

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