md.integrators.Integrator

class md.integrators.Integrator(*args: Any, **kwargs: Any)[source]

Basic integrator class template. Uses the typical scheme of propagating system momenta in two half steps and system positions in one main step. The half steps are defined by default and only the _main_step function needs to be specified. Uses atomic time units internally.

If required, the torch graphs generated by this routine can be detached every step via the detach flag.