aimmd.distributed.spselectors

aimmd.distributed.spselectors#

This file contains various shooting point selector classes.

They are used to select a shooting configuration either from an input trajectory or a predefined reservoir of configurations (also trajectories, but with associated weights for each frame).

Classes

RCModelSPSelector(scale, distribution, *[, ...])

Select SPs biased towards the transition state according to a RCModel.

RCModelSPSelectorFromEQ([scale, ...])

Select SPs from an equilibrium ensemble biased using a RCModel.

RCModelSPSelectorFromTraj([scale, ...])

Select SPs from a given in-trajectory (usually a TP) using a RCModel.

SPSelector()

Abstract base class for shooting point selectors.

UniformSPSelector([exclude_frames])

Select shooting points uniformly from the given in-trajectory.