Nonlinear resonance artifacts in molecular dynamics simulations

DOI10.1006/jcph.1998.5879zbMath0905.65084MaRDI QIDQ1387887

D. Massart

Publication date: 3 August 1998

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

Full work available at URL: https://semanticscholar.org/paper/88e33bae3afda1c4f718fdaa5bf2c7729b615c3e

zbMATH Keywords

numerical experiments; equation of motion; molecular dynamics; time integrators; implicit symplectic schemes; spurious resonance

Mathematics Subject Classification ID

65L05: Numerical methods for initial value problems involving ordinary differential equations

81V55: Molecular physics

37-XX: Dynamical systems and ergodic theory

Related Items

Underresolved simulations of heat baths, Symplectic integration with floating-point arithmetic and other approximations, Algorithmic challenges in computational molecular biophysics, Masking resonance artifacts in force-splitting methods for biomolecular simulations by extrapolative Langevin dynamics, Cheap implicit symplectic integrators

Uses Software

• TNPACK

Cites Work

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• The discrete energy-momentum method. Conserving algorithms for nonlinear elastodynamics
• On the stability of symplectic and energy-momentum algorithms for nonlinear Hamiltonian systems with symmetry
• Cheap implicit symplectic integrators
• A Family of Symplectic Integrators: Stability, Accuracy, and Molecular Dynamics Applications
• The accuracy of symplectic integrators
• TNPACK—A truncated Newton minimization package for large-scale problems
• Molecular dynamics by the Backward‐Euler method