What Makes Molecular Dynamics Work?

DOI10.1137/070683660zbMath1208.37037OpenAlexW2040099316WikidataQ33567571 ScholiaQ33567571MaRDI QIDQ3558693

Robert D. Skeel

Publication date: 6 May 2010

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: http://europepmc.org/articles/pmc2800798

zbMATH Keywords

perturbationmolecular dynamicsstatistical mechanicssymplectic integratorergodicdivergence-free

Mathematics Subject Classification ID

Classical equilibrium statistical mechanics (general) (82B05) Stability and convergence of numerical methods for ordinary differential equations (65L20) Applications of dynamical systems (37N99) Perturbations of finite-dimensional Hamiltonian systems, normal forms, small divisors, KAM theory, Arnol'd diffusion (37J40) Applications to the sciences (65Z05) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Classical dynamic and nonequilibrium statistical mechanics (general) (82C05)

Related Items (4)

Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats ⋮ On the estimation and correction of discretization error in molecular dynamics averages ⋮ Flexible single molecule simulation of reaction-diffusion processes ⋮ On energy conservation of the simplified Takahashi-Imada method

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