Error estimates for calculating the non-bonded interactions in molecular dynamics simulations

DOI10.1360/012013-142MaRDI QIDQ5017975zbMATH OpenOpenAlexFDO

Authors Han Wang

Publication date 17 December 2021

Published in SCIENTIA SINICA Mathematica (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1360/012013-142

zbMATH Keywords

error estimatemolecular dynamics simulationnon-bonded interactionsparameter optimization

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Recommendations

• Error estimates for the fast multipole method
• Spectral accuracy in fast Ewald-based methods for particle simulations
• Fast multipole methods for particle dynamics
• A note on \(N\)-body computations with cutoffs
• Molecular dynamics and the accuracy of numerically computed averages

Cited in

(4)

• Error estimates for the fast multipole method
• On the treatment of long-range electrostatic interactions in biomolecular simulations
• A method to estimate statistical errors of properties derived from charge-density modelling
• Approximation error in the rate coefficients of neutral-ion interactions

This page was built for publication: Error estimates for calculating the non-bonded interactions in molecular dynamics simulations

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5017975)