Molecular dynamics and the accuracy of numerically computed averages
From MaRDI portal
Publication:5309082
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
error analysismolecular dynamicsLennard-Jones potentialnumerical computationsstatistical averagesNosé-Poincaré methodreweighing factor
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
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
