LINCS: A linear constraint solver for molecular simulations

Berk Hess; Henk Bekker; Herman J. C. Berendsen; J. G. E. M. Fraaije · Journal of Computational Chemistry · 1997

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Autore / responsabile

Berk Hess; Henk Bekker; Herman J. C. Berendsen; J. G. E. M. Fraaije

Editore

Journal of Computational Chemistry

Anno

1997

Lingua

Inglés

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In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of the constraints, thereby eliminating drift. Although the derivation of the algorithm is presented in terms of matrices, no matrix matrix multiplications are needed and only the nonzero matrix elements have to be stored, making the method useful for very large molecules. At the same accuracy, the LINCS algorithm is three to four times faster than the SHAKE algorithm. Parallelization of the algorithm is straightforward. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1463–1472, 1997

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APA 7

Hess, B, Bekker, H, Berendsen, H. J. C, & Fraaije, J. G. E. M. (1997). LINCS: A linear constraint solver for molecular simulations. https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1463:aid-jcc4>3.0.co;2-h

MLA

Hess, Berk, et al. "LINCS: A linear constraint solver for molecular simulations." 1997. https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1463:aid-jcc4>3.0.co;2-h.

Chicago

Hess, Berk, Henk Bekker, Herman J. C. Berendsen, and J. G. E. M. Fraaije. 1997. "LINCS: A linear constraint solver for molecular simulations.". https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1463:aid-jcc4>3.0.co;2-h.

Harvard

Hess, B. et al. 1997, LINCS: A linear constraint solver for molecular simulations, Journal of Computational Chemistry, available at: https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1463:aid-jcc4>3.0.co;2-h [Accessed 7 Aug. 2026].

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Titolo: LINCS: A linear constraint solver for molecular simulations

Autore / collaboratori: Berk Hess; Henk Bekker; Herman J. C. Berendsen; J. G. E. M. Fraaije

Editore: Journal of Computational Chemistry

Anno di pubblicazione: 1997

Lingua: Inglés

Soggetti

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Solver; Matrix (chemical analysis); Reset (finance); Constraint (computer-aided design); Algorithm; Computer science; Matrix multiplication; Shake; Mathematical optimization; Parallel computing; Mathematics; Chemistry