article
GROMACS: A message-passing parallel molecular dynamics implementation
Computer Physics Communications · 1995 · Vol. 91(1-3) · pp. 43–56
Herman J. C. Berendsen✉David van der Spoel(University of Groningen)Rudi van Drunen(University of Groningen)
Protein Structure and DynamicsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesMessage passingComputer scienceParallel computingMessage Passing InterfaceDynamics (music)Computational scienceMolecular dynamicsPhysics
Citations
10,317
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2.30
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16
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89%
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References
Molecular dynamics with coupling to an external bath
The Journal of Chemical Physics · 1984 · 30,535 citations
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
Journal of the American Chemical Society · 1988 · 4,984 citations
Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
Angewandte Chemie International Edition in English · 1990 · 1,539 citations
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
Journal of Computational Physics · 1977 · 21,225 citations
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