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Trajectory similarity
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A molecular dynamics trajectory with :math:`N` atoms can be considered through a path through :math:`3N`-dimensional molecular configuration space. MDAnalysis contains a number of algorithms to compare the conformational ensembles of different trajectories. Most of these are in the :mod:`MDAnalysis.analysis.encore` module (:cite:`tiberti_encore_2015`) and compare estimated probability distributions to measure similarity. The `path similarity analysis </examples/analysis/trajectory_similarity/psa.html>`_ compares the RMSD between pairs of structures in conformation transition paths. :mod:`MDAnalysis.analysis.encore` also contains functions for evaluating the conformational convergence of a trajectory using the `similarity over conformation clusters </examples/analysis/trajectory_similarity/clustering_ensemble_similarity.html>`_ or `similarity in a reduced dimensional space </examples/analysis/trajectory_similarity/dimension_reduction_ensemble_similarity.html>`_.
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A molecular dynamics trajectory with :math:`N` atoms can be considered through a path through :math:`3N`-dimensional molecular configuration space. MDAnalysis contains a number of algorithms to compare the conformational ensembles of different trajectories. Most of these are in the :mod:`MDAnalysis.analysis.encore` module (:cite:`tiberti_encore_2015`) and compare estimated probability distributions to measure similarity.
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The :ref:`/examples/analysis/trajectory_similarity/psa.ipynb` tutorial compares the RMSD between pairs of structures in conformation transition paths.
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:mod:`MDAnalysis.analysis.encore` also contains functions for evaluating the conformational convergence of a trajectory using the
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:ref:`similarity over conformation clusters </examples/analysis/trajectory_similarity/clustering_ensemble_similarity.ipynb>`
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or :ref:`similarity in a reduced dimensional space </examples/analysis/trajectory_similarity/dimension_reduction_ensemble_similarity.ipynb>`.
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