The Integrator abstract class

An Integrator implements an algorithm for advancing the simulation through time. Integrator is an abstract class; subclasses implement specific algorithms.

General purpose integrators

These are integrators appropriate for traditional MD and BD simulations.

Drude integrators

These integrators permit modelling polarization with a Drude particle.

Ring Polymer Molecular Dynamics integrators

The RPMD integrator implements Ring Polymer MD.

Customizing Integrator

These classes facilitate customisation of the integrator. CustomIntegrator allows a wide variety of integration algorithms to be implemented efficiently without writing any low-level code. The integrator is built up as a series of steps, each defined as an algebraic expression. CompoundIntegrator allows different integrators to be combined by making it possible to switch the active integrator in the middle of a simulation.