Numerical Integrators

Abstract

At its most basic level, molecular dynamics is about mapping out complicated point sets using trajectories of a system of ordinary differential equations (or, in Chaps. 6 –8, a stochastic-differential equation system). The sets are typically defined as the collection of probable states for a certain system. In the case of Hamiltonian dynamics, they are directly associated to a region of the energy landscape. The trajectories are the means by which we efficiently explore the energy surface. In this chapter we address the design of numerical methods to calculate trajectories.