A New Leapfrog Integrator of Rotational Motion. The Revised Angular-Momentum Approach

DOI10.1080/08927029908022097MaRDI QIDQ4512782zbMATH OpenOpenAlexFDO

Authors Igor P. Omelyan

Publication date 5 November 2000

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/physics/9901025

zbMATH Keywords

angular-momentum approachenergy conservationleapfrog integratorlong-term integrationpolyatomic moleculesrigid molecular structuresrotation-matrix representationrotational motion of rigid bodies

Mathematics Subject Classification ID

Computational methods for problems pertaining to mechanics of particles and systems (70-08) Dynamics of a rigid body and of multibody systems (70E99) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21)

Abstract: A new algorithm is introduced to integrate the equations of rotational motion. The algorithm is derived within a leapfrog framework and the quantities involved into the integration are mid-step angular momenta and on-step orientational positions. Contrary to the standard implicit method by Fincham [Mol. Simul., 8, 165 (1992)], the revised angular momentum approach presented corresponds completely to the leapfrog idea on interpolation of dynamical variables without using any extrapolations. The proposed scheme intrinsically preserves rigid molecular structures and considerably improves stability properties and energy conservation. As is demonstrated on the basis of simulations for water, it allows to reproduce correct results with extra large step sizes of order 5 fs and 10 fs in the cases of energy- and temperature-conserving dynamics, respectively. We show also that iterative solutions can be avoided within our implicit scheme shifting from quaternions to the entire rotation-matrix representation.

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• scientific article; zbMATH DE number 2150210
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Cites work

• scientific article; zbMATH DE number 41859 (Why is no real title available?)
• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• Numerical initial value problems in ordinary differential equations.
• Numerical integration of the equations of motion for rigid polyatomics: The matrix method
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Symplectic numerical integrators in constrained Hamiltonian systems
• The Art of Molecular Dynamics Simulation

Cited in

(5)

• Molecular dynamics simulation using quaternions
• Numerical integration of the equations of motion for rigid polyatomics: The matrix method
• Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators
• A new leapfrog scheme for rotational motion in 3D
• Uniform boundary conditions on models of spherical particles through alpha shape surface tracking and Laguerre-Voronoi diagrams

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