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updated adk_transitions docs
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MDAnalysisData/descr/adk_transitions_FRODA.rst

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@@ -13,7 +13,7 @@ Framework Rigidity Optimized Dynamics Algorithm (FRODA)
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[Farrell2010]_. Each ensemble of independently generated paths
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contains 200 trajectories in the CHARMM DCD format.
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This data set contains the *FRODA* ensemble.
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This data set contains the **FRODA** ensemble.
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FRODA AdK with geometric targeting on a rigid decomposition (FRODA
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server); closed (1AKE) to open (4AKE). Topology file: 1ake.pdb

docs/adk_transitions.rst

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@@ -13,13 +13,24 @@ trajectories during which the close-to-open transiton of the enzyme
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adenylate kinase [Seyler2014]_ is sampled using different
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computational methods [Seyler2015]_.
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.. currentmodule:: MDAnalysisData.adk_transitions
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.. autosummary::
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fetch_adk_transitions_DIMS
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fetch_adk_transitions_FRODA
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.. SeeAlso:: This set of trajectories was used in the `SPIDAL
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Tutorial: MDAnalysis with Midas/radical.pilot`_ where the ensemble
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of 400 DIMS+FRODA trajectories is analyzed with the *Path
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Similarity Analysis* method [Seyler2015]_. Computations on such a
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large(ish) dataset are sped up by parallelization at the task level
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with `RADICAL-Pilot`_.
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.. _`SPIDAL Tutorial: MDAnalysis with Midas/radical.pilot`:
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https://www.mdanalysis.org/SPIDAL-MDAnalysis-Midas-tutorial/
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.. _`RADICAL-Pilot`: https://radical-cybertools.github.io/
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