Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators

DOI10.1006/jcph.1997.5740zbMath0886.65123arXivphysics/9707008OpenAlexW3125322696MaRDI QIDQ1371996

Alexey K. Mazur

Publication date: 15 December 1997

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/physics/9707008

zbMATH Keywords

numerical testsmolecular dynamics algorithmsStörmer-Verlet-leapfrog integrators

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05) Molecular physics (81V55)

Related Items

Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules ⋮ Adaptive multi-stage integrators for optimal energy conservation in molecular simulations ⋮ An arbitrary order time-stepping algorithm for tracking particles in inhomogeneous magnetic fields ⋮ New applications for the Boris Spectral Deferred Correction algorithm for plasma simulations ⋮ An implicit particle-in-cell method for granular materials ⋮ Trajectory integration with potential energy discontinuities

Cites Work

• Long-time behaviour of numerically computed orbits: Small and intermediate timestep analysis of one-dimensional systems
• Simple exact test for well-known molecular dynamics algorithms
• The automatic integration of ordinary differential equations
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