aimmd.distributed.spselectors

aimmd.distributed.spselectors#

This file is part of AIMMD.

AIMMD is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

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Classes

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

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

RCModelSPSelectorFromEQ(trajectories, ...[, ...])

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.