Integrator abstract class¶
Integrator implements an algorithm for advancing the simulation through
Integrator is an abstract class; subclasses implement specific
General purpose integrators¶
These are integrators appropriate for traditional MD and BD simulations.
These integrators permit modelling polarization with a Drude particle.
Ring Polymer Molecular Dynamics integrators¶
The RPMD integrator implements Ring Polymer MD.
These classes facilitate customisation of the integrator.
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.
different integrators to be combined by making it possible to switch the active
integrator in the middle of a simulation.