Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods

DOI10.1080/08927029608022360zbMATH Open0961.81530OpenAlexW1980743549MaRDI QIDQ4512780FDOQ4512780

Peter T. Cummings, Joseph T. Slusher

Publication date: 5 November 2000

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927029608022360

zbMATH Keywords

molecular simulationVerlet algorithmnon-iterative constraint dynamics algorithms

Mathematics Subject Classification ID

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

Cites Work

• Title not available (Why is that?)
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Hamilton's equations for constrained dynamical systems
• Direct application of SHAKE to the velocity Verlet algorithm

Cited In (7)

• Modified Velocity Scaling Scheme for Molecular Dynamics at Constant Temperature and/or Pressure
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates
• New approaches for molecular dynamics simulations with nonholonomic constraints
• A generalized non-iterative matrix method for constraint molecular dynamics simulations
• Stochastic tunneling minimization by molecular dynamics: an application to heteropolymer models
• Title not available (Why is that?)
• Verlet-I/R-RESPA/Impulse is Limited by Nonlinear Instabilities

Uses Software

• LAPACK

   Recommendations

• A generalized non-iterative matrix method for constraint molecular dynamics simulations 👍 👎
• P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\) 👍 👎
• Trotter derived algorithms for molecular dynamics with constraints: velocity Verlet revisited 👍 👎
• New approaches for molecular dynamics simulations with nonholonomic constraints 👍 👎
• Revisiting and parallelizing SHAKE 👍 👎

This page was built for publication: Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q4512780)