Integrators¶

The `Integrator` abstract class¶

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

Integrator

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.

RPMDIntegrator

Dissipative Particle Dynamics integrators¶

The DPD integrator implements Dissipative Particle Dynamics.

DPDIntegrator

Custom integrators¶

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.