tfep.io.dataset.traj
Utility classes to create PyTorch ``Dataset``s from MDAnalysis trajectories.
The module provides a class TrajectoryDataset that wraps an
MDAnalysis Universe object (i.e., an object tying a topology and a
trajectory) and implements PyTorch’s Dataset interface. This can be used,
for example, to specify the training dataset for the neural network
implementing the mapping function of targeted free energy perturbation.
The TrajectoryDataset can be subsampled at constant time interval,
while arbitrary subsets of the trajectory can be instead be created using the
TrajectorySubset class.
For usage examples see the documentation of
- TrajectoryDataset
- TrajectorySubset
Functions
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Subsamples the trajectory at a constant time interval after discarding an initial equilibration. |
Classes
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PyTorch |
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A subset of a |