Molecular dynamics and the accuracy of numerically computed averages

DOI10.1017/S0962492906280012MaRDI QIDQ5309082zbMATHOpenAlexFDO

Authors Stephen D. Bond, Benedict 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 analysisnumerical computationsmolecular dynamicsLennard-Jones potentialstatistical 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)

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Cited in

(18)

• The averaged Lagrangian method
• The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
• Rational construction of stochastic numerical methods for molecular sampling
• What makes molecular dynamics work?
• A gentle stochastic thermostat for molecular dynamics
• Variational collision integrator for polymer chains
• A multiscale method for highly oscillatory dynamical systems using a Poincaré map type technique
• Symplectic properties research for finite element methods of Hamiltonian system
• Multiple-time-stepping generalized hybrid Monte Carlo methods
• A study on the measurement of mean velocity and its convergence in molecular dynamics simulations
• Computing Expectation Values for Molecular Quantum Dynamics
• A rapidly converging method for solving the Euler equation
• Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats
• Error estimates for calculating the non-bonded interactions in molecular dynamics simulations
• On the estimation and correction of discretization error in molecular dynamics averages
• Molecular dynamics by the Backward‐Euler method
• 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
• Contraction rate estimates of stochastic gradient kinetic Langevin integrators

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