asyncmd.trajectory.propagate

This module contains classes for propagation of MD in segments and/or until a condition is reached.

Most notable are the InPartsTrajectoryPropagator and the ConditionalTrajectoryPropagator. Also of interest especially in the context of path sampling could be the function construct_tp_from_plus_and_minus_traj_segments, which can be used directly on the output of a ConditionalTrajectoryPropagator to generate trajectories connecting two fulfilled conditions.

Functions

construct_tp_from_plus_and_minus_traj_segments(*, ...)

Construct a continuous TP from plus and minus segments until states.

Classes

ConditionalTrajectoryPropagator(conditions, ...)	Propagate a trajectory until any of the given conditions is fulfilled.
InPartsTrajectoryPropagator(n_steps, *, ...)	Propagate a trajectory in parts of walltime until given number of steps.
TrajectoryPropagatorUntilAnyState

Exceptions

MaxStepsReachedError

Error raised when the simulation terminated because the (user-defined) maximum number of integration steps/trajectory frames has been reached.