Molecular dynamics and the accuracy of numerically computed averages

DOI10.1017/S0962492906280012zbMath1131.82019OpenAlexW2058727322MaRDI QIDQ5309082

Stephen D. Bond, Benedict J. Leimkuhler

Publication date: 9 October 2007

Published in: Acta Numerica (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1017/s0962492906280012

zbMATH Keywords

error analysismolecular dynamicsLennard-Jones potentialnumerical computationsstatistical averagesNosé-Poincaré methodreweighing factor

Mathematics Subject Classification ID

Computational methods for problems pertaining to mechanics of particles and systems (70-08) Applications of statistical mechanics to specific types of physical systems (82D99)

Related Items (11)

Classification of explicit three-stage symplectic difference schemes for the numerical solution of natural Hamiltonian systems: a comparative study of the accuracy of high-order schemes on molecular dynamics problems ⋮ A gentle stochastic thermostat for molecular dynamics ⋮ Multiple-time-stepping generalized hybrid Monte Carlo methods ⋮ The averaged Lagrangian method ⋮ Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats ⋮ Variational collision integrator for polymer chains ⋮ A multiscale method for highly oscillatory dynamical systems using a Poincaré map type technique ⋮ A rapidly converging method for solving the Euler equation ⋮ On the estimation and correction of discretization error in molecular dynamics averages ⋮ Symplectic properties research for finite element methods of Hamiltonian system ⋮ Contraction rate estimates of stochastic gradient kinetic Langevin integrators

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