DIKUL - logo
(UL)
  • Improvement of methods for molecular dynamics integration
    Janežič, Dušanka, 1952- ; Orel, Bojan
    An application of symplectic implicit Runge-Kutta integration schemes, the s-stage Gauss-Legendre Runge-Kutta (GLRK) methods of order ▫$2s$▫, for the numerical solution of molecular dynamics (MD) is ... described. The two-stage fourth-order GLRK method, the implicit midpoint rule, and the three-stage diagonally implicit RK method of order four are studied. The fixed-point iteration was used for solving the resulting nonlinear system of equations. The algorithms were applied to a complex systems of ▫$N$▫ particles interacting through a Lennard-Jones potential. The proposed symplectic methods for MD integration permit a wide range of time steps, are higly accurate and stable, and are thus suitable for the MD integration.
    Vir: International journal of quantum chemistry. - ISSN 0020-7608 (Let. 51, 1994, str. 407-415)
    Vrsta gradiva - članek, sestavni del
    Leto - 1994
    Jezik - angleški
    COBISS.SI-ID - 6976089

Vnos na polico