Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Journal of Computational Physics - Tập 23 Số 3 - Trang 327-341 - 1977
Jean-Paul Ryckaert1, Giovanni Ciccotti1, Herman J. C. Berendsen1
1Centre Européen de Calcul Atomique et Moliculaire (CECAM), Bâtiment 506, Université de Paris XI, 91405 Orsay, France

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