Error and timing analysis of multiple time-step integration methods for molecular dynamics
From MaRDI portal
Publication:710076
DOI10.1016/J.CPC.2006.10.005zbMATH Open1196.82050OpenAlexW2082220380MaRDI QIDQ710076FDOQ710076
Authors: Guowen Han, Yuefan Deng, James Glimm, Glenn J. Martyna 
Publication date: 18 October 2010
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2006.10.005
Recommendations
- Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators
- Multiresolution molecular mechanics: convergence and error structure analysis
- Error Analysis of Symplectic Multiple Time Stepping
- A space-time multilevel method for molecular dynamics simulations
- Towards sharp error analysis of extended Lagrangian molecular dynamics
- Error analysis of diffusion approximation methods for multiscale systems in reaction kinetics
- An error analysis of the multi-configuration time-dependent Hartree method of quantum dynamics
- Time integration in the multiconfiguration time-dependent Hartree method of molecular quantum dynamics
- On the estimation and correction of discretization error in molecular dynamics averages
Cites Work
- Title not available (Why is that?)
- Title not available (Why is that?)
- Title not available (Why is that?)
- Algorithmic challenges in computational molecular biophysics
- RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
- Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
- Dangers of multiple time step methods
- Title not available (Why is that?)
- Ewald summation techniques in perspective: A survey
- Masking resonance artifacts in force-splitting methods for biomolecular simulations by extrapolative Langevin dynamics
- Title not available (Why is that?)
Cited In (14)
- Overcoming instabilities in Verlet-I/r-RESPA with the mollified impulse method
- Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules
- Title not available (Why is that?)
- Title not available (Why is that?)
- Artificial intelligence for accelerating time integrations in multiscale modeling
- Stability of asynchronous variational integrators
- Error Analysis of Symplectic Multiple Time Stepping
- Multiple time step molecular dynamics simulation for interaction between dislocations and grain boundaries
- Multiresolution molecular mechanics: convergence and error structure analysis
- Numerical comparison of some explicit time integration schemes used in DEM, FEM/DEM and molecular dynamics
- Inconsistency errors of constant velocity multi-time step integration algorithms
- Multiple-time-stepping generalized hybrid Monte Carlo methods
- A multiple time stepping algorithm for efficient multiscale modeling of platelets flowing in blood plasma
- Verlet-I/R-RESPA/Impulse is Limited by Nonlinear Instabilities
Uses Software
This page was built for publication: Error and timing analysis of multiple time-step integration methods for molecular dynamics
Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q710076)
