Adding an energy-like conservation law to the leapfrog integrator
arXiv:1301.1841 · doi:10.1088/1751-8113/46/45/455001
Abstract
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.