1301.1841 (A. C. Maggs)

Adding an energy-like conservation law to the leapfrog integrator    [PDF]

A. C. Maggs

The leapfrog integrator is widely used because of its excellent stability in molecular dynamics simulation. This is recognized as being due to the existence of a discrete variational structure of the equations. We introduce a modified leapfrog method which includes an additional energy-like conservation law by embedding a molecular dynamics simulation within a larger dynamical system.

View original: http://arxiv.org/abs/1301.1841