Sk. Gray et al., SYMPLECTIC INTEGRATORS FOR LARGE-SCALE MOLECULAR-DYNAMICS SIMULATIONS- A COMPARISON OF SEVERAL EXPLICIT METHODS, The Journal of chemical physics, 101(5), 1994, pp. 4062-4072
We test the suitability of a variety of explicit symplectic integrator
s for molecular dynamics calculations on Hamiltonian systems. These in
tegrators are extremely simple algorithms with low memory requirements
, and appear to be well suited for large scale simulations. We first a
pply all the methods to a simple test case using the ideas of Berendse
n and van Gunsteren. We then use the integrators to generate long time
trajectories of a 1000 unit polyethylene chain. Calculations are also
performed with two popular but nonsymplectic integrators. The most ef
ficient integrators of the set investigated are deduced. We also discu
ss certain variations on the basic symplectic integration technique.