VERLET METHODS WITH STEPSIZE CONTROL FOR MOLECULAR DYNAMICS CALCULATIONS

A. M. Mazzone ()
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A. M. Mazzone: C.N.R. LAMEL, via Gobetti 101, Bologna-40129, Italy

International Journal of Modern Physics C (IJMPC), 2001, vol. 12, issue 01, 31-38

Abstract: This study presents a stepsize control method for the numerical integration of ordinary differential equations. The method is based on the difference between a Verlet coordinates evaluation and an Adams–Bashforth coordinates predictor and can be easily implemented in existing Molecular Dynamics simulations. Numerical tests are made on the equilibrium configuration of crystalline silicon at low temperature.

Keywords: Molecular Dynamics; Numerical Methods; Crystalline Silicon Lattice (search for similar items in EconPapers)
Date: 2001
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DOI: 10.1142/S0129183101001377

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