An application of symplectic implicit Runge-Kutta (RK) integration sch
emes, the s-stage Gauss-Legendre Runge-Kutta (GLRK) methods of order 2
s, for the numerical solution of molecular dynamics (MD) equation is d
escribed. The two-stage fourth-order GLRK method, the implicit midpoin
t rule, and the three-stage diagonally implicit RK method of order fou
r are studied. The fixed-point iteration was used for solving the resu
lting nonlinear system of equations. The algorithms were applied to a
complex system of N particles interacting through a Lennard-Jones pote
ntial. The proposed symplectic methods for MD integration permit a wid
e range of time steps, are highly accurate and stable, and are thus su
itable for the MD integration. (C) 1994 John Wiley & Sons, Inc.