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  • Implicit Runge-Kutta method for molecular dynamics integration
    Janežič, Dušanka, 1952- ; Orel, Bojan
    An implicit Runge-Kutta (RK) integration scheme, the two-stage 4th order Gauss-Legendre Runge-Kutta (GLRK) method, for numerucal solution of molecular dynamics equations is described. An estimate of ... the initial guess for the starting value of the fixed-point iteration is based on the typical particle frequency. The algorithm was applied to the harmonic oscilator and compared to various algorithms for numerical integration of equations of motion. The algorithn was also applied to a complex system of 256 particles interacting through a Lennard-Jones potential, and compared to a summed form of the Verlet algorithm. The proposed implicit RK method, which permits a wide range of time steps, is highly accurate and stable and is thus suitable for the molecular dynamics integration.
    Vir: Journal of chemical information and computer sciences. - ISSN 0095-2338 (Let. 33, 1993, str. 252-257)
    Vrsta gradiva - članek, sestavni del
    Leto - 1993
    Jezik - angleški
    COBISS.SI-ID - 6975833

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