An investigation has been carried out into the effectiveness of using sympl
ectic/operator splitting generated algorithms for the evaluation of transpo
rt coefficients in Lennard-Jones fluids. Equilibrium molecular dynamics is
used to revisit the Green-Kubo calculation of these transport coefficients
through integration of the appropriate correlation functions. In particular
, an extensive series of equilibrium molecular dynamic simulations have bee
n performed to investigate the accuracy, stability and efficiency of second
-order explicit symplectic integrators: position Verlet, velocity Verlet, a
nd the McLauchlan-Atela algorithms. Comparisons are made to nonsymplectic i
ntegrators that include the fourth-order Runge-Kutta and fourth-order Gear
predictor-corrector methods. These comparisons, were performed based on sev
eral transport properties of Lennard-Jones fluids: self-diffusion, shear vi
scosity and thermal conductivity. Because transport properties involve long
time simulations to obtain accurate evaluations of their numerical values,
they provide an excellent basis to study the accuracy and stability of the
Sl methods. To our knowledge, previous studies on the SIs have only looked
at the thermodynamic energy using a simple model fluid. This study present
s realistic, but perhaps the simplest simulations possible to test the effe
ct of the integrators on the three main transport properties. Our results s
uggest that if an algorithm fails to adequately conserve energy, it will al
so show significant uncertainties in transport property calculations. (C) 2
001 Elsevier Science B.V. All rights reserved.