On the estimation and correction of discretization error in molecular dynamics averages

DOI10.1016/j.apnum.2012.08.005zbMath1253.82003OpenAlexW2088169969MaRDI QIDQ1760126

Stephen D. Bond, Nana Arizumi

Publication date: 12 November 2012

Published in: Applied Numerical Mathematics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.apnum.2012.08.005

zbMATH Keywords

molecular dynamicsstatistical mechanicssymplectic integratorsensemble averagesNosé-Poincaré Hamiltonian

Mathematics Subject Classification ID

Uses Software

• GSHMC

Cites Work

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• Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats
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• Shadow hybrid Monte Carlo: an efficient propagator in phase space of macromolecules
• On the Hamiltonian interpolation of near-to-the-identity symplectic mappings with application to symplectic integration algorithms
• Long-time averaging for integrable Hamiltonian dynamics
• Practical Construction of Modified Hamiltonians
• What Makes Molecular Dynamics Work?
• Backward Error Analysis for Numerical Integrators
• Geometric numerical integration illustrated by the Störmer–Verlet method
• Molecular dynamics and the accuracy of numerically computed averages
• Non-existence of the modified first integral by symplectic integration methods

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