Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators (Q1371996): Difference between revisions
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scientific article
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| English | Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators |
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Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators (English)
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15 December 1997
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The author investigates the performance of the Störmer-Verlet-leapfrog group of integrators and shows that the leapfrog scheme is distinguished in this group both in terms of the truncation errors order and the total energy conservation. A new procedure free from interpolation errors is described to check energy conservation of leapfrog-like algorithms. The results are illustrated by a number of numerical tests.
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Störmer-Verlet-leapfrog integrators
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molecular dynamics algorithms
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numerical tests
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