An efficient algorithm for equations of motion of molecular dynamical systems

DOI10.1016/J.MCM.2011.10.042zbMATH Open1255.82003OpenAlexW2079530931MaRDI QIDQ1933928

Shanzhong (Shawn) Duan, Andrew Ries

Publication date: 27 January 2013

Published in: Mathematical and Computer Modelling (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.mcm.2011.10.042

zbMATH Keywords

equations of motionmultibody dynamicsmathematical modellingatomistic molecular dynamicsorder \(N\) algorithm

Mathematics Subject Classification ID

Cites Work

• Derivation and testing of explicit equations of motion for polymers described by internal coordinates
• A new version of the fast multipole method for screened Coulomb interactions in three dimensions
• A fast recursive algorithm for molecular dynamics simulation
• Multibody Dynamics
• A fast algorithm for particle simulations

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Mathematical aspects of molecular replacement. I. Algebraic properties of motion spaces ⋮ Title not available (Why is that?) ⋮ Comparison of two methods for solving linear equations occurring in molecular dynamics applications ⋮ Simulation algorithm that conserves energy and momentum for molecular dynamics of systems driven by switching potentials ⋮ An improved algorithm for molecular dynamics simulation of rigid molecules

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