Concepedia

Constraint Algorithms

Constraint Algorithms is a computational method in molecular mechanics that enforces fixed geometric relationships among atoms by solving equations of motion under holonomic constraints, distinguishing it from unconstrained dynamics by preserving specific bond lengths, angles, or dihedrals during simulation.

133

Publications

31.4K

Citations

303

Authors

165

Institutions

Publications per year

2017–2026

20

Parents

Publications

133

LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 17.1K citations

, , +14

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

Berk Hess · Journal of Chemical Theory and Computation · 2007 · 4.1K citations

, , +14

LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 2K citations

, , +14

Algorithms for macromolecular dynamics and constraint dynamics

Wilfred F. van Gunsteren, Herman J. C. Berendsen · Molecular Physics · 1977 · 1.7K citations

, , +17

Direct optimization method to study constrained systems within density-functional theory

Qin Wu, Troy Van Voorhis · Physical Review A · 2005 · 550 citations

, , +15

1–5 of 133

Authors

303

  1. DM
    Dominique Michelucci

    Université de Bourgogne, France

    5 publications · 187 citations

    5

    h-index

  2. AA
    Alex Aiken

    Stanford University, United States

    4 publications · 175 citations

    4

    h-index

  3. BH
    Berk Hess

    KTH Royal Institute of Technology, Sweden

    3 publications · 23.2K citations

    3

    h-index

  4. SF
    Sebti Foufou

    Université de Bourgogne, France

    3 publications · 87 citations

    3

    h-index

  5. PS
    Peter Spirtes

    Carnegie Mellon University, United States

    3 publications · 151 citations

    3

    h-index

1–5 of 303

Institutions

165

  1. Centre National de la Recherche Scientifique

    Paris, France

    8 h-index

    20 publications

    474 citations

  2. Carnegie Mellon University

    Pittsburgh, United States

    4 h-index

    8 publications

    401 citations

  3. Sorbonne Université

    Paris, France

    4 h-index

    5 publications

    267 citations

  4. Universitat Politècnica de Catalunya

    Barcelona, Spain

    4 h-index

    8 publications

    239 citations

  5. Imperial College London

    London, United Kingdom

    3 h-index

    4 publications

    788 citations

  6. University of California, Berkeley

    Berkeley, United States

    3 h-index

    8 publications

    425 citations

  7. University of Groningen

    Groningen, The Netherlands

    3 h-index

    10 publications

    79.9K citations

  8. Université de Bourgogne

    Dijon, France

    3 h-index

    5 publications

    222 citations

1–8 of 165

Venues

  1. Journal of Computational Chemistry

    7 publications · 19.4K citations

    7

    h-index

  2. The Journal of Chemical Physics

    5 publications · 438 citations

    5

    h-index

  3. arXiv (Cornell University)

    Repository · 5 publications · 113 citations

    5

    h-index

  4. Computer-Aided Design

    5 publications · 101 citations

    5

    h-index

  5. Molecular Physics

    3 publications · 2K citations

    3

    h-index

1–5