Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods

DOI10.1080/08927029608022360MaRDI QIDQ4512780zbMATH OpenOpenAlexFDO

Authors Joseph T. Slusher, Peter T. Cummings

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)

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• A generalized non-iterative matrix method for constraint molecular dynamics simulations
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• Revisiting and parallelizing SHAKE

Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• Direct application of SHAKE to the velocity Verlet algorithm
• Hamilton's equations for constrained dynamical systems
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations

Cited in

(10)

• Verlet-I/R-RESPA/Impulse is Limited by Nonlinear Instabilities
• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates
• Modified Velocity Scaling Scheme for Molecular Dynamics at Constant Temperature and/or Pressure
• New approaches for molecular dynamics simulations with nonholonomic constraints
• A penalty function method for constrained molecular dynamics simulation
• A generalized non-iterative matrix method for constraint molecular dynamics simulations
• Trotter derived algorithms for molecular dynamics with constraints: velocity Verlet revisited
• Stochastic tunneling minimization by molecular dynamics: an application to heteropolymer models
• Modified Verlet method involving second-order mid-point rule applied to balls falling in one-dimensional potentials.
• scientific article; zbMATH DE number 1728489 (Why is no real title available?)

Describes a project that uses

Uses Software

• LAPACK

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