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lines changed Original file line number Diff line number Diff line change @@ -13,7 +13,7 @@ Framework Rigidity Optimized Dynamics Algorithm (FRODA)
1313[Farrell2010 ]_. Each ensemble of independently generated paths
1414contains 200 trajectories in the CHARMM DCD format.
1515
16- This data set contains the *FRODA * ensemble.
16+ This data set contains the ** FRODA * * ensemble.
1717
1818FRODA AdK with geometric targeting on a rigid decomposition (FRODA
1919server); closed (1AKE) to open (4AKE). Topology file: 1ake.pdb
Original file line number Diff line number Diff line change @@ -13,13 +13,24 @@ trajectories during which the close-to-open transiton of the enzyme
1313adenylate kinase [Seyler2014 ]_ is sampled using different
1414computational methods [Seyler2015 ]_.
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16+
1617.. currentmodule :: MDAnalysisData.adk_transitions
1718
1819.. autosummary ::
1920
2021 fetch_adk_transitions_DIMS
2122 fetch_adk_transitions_FRODA
2223
24+ .. SeeAlso :: This set of trajectories was used in the `SPIDAL
25+ Tutorial: MDAnalysis with Midas/radical.pilot`_ where the ensemble
26+ of 400 DIMS+FRODA trajectories is analyzed with the *Path
27+ Similarity Analysis * method [Seyler2015 ]_. Computations on such a
28+ large(ish) dataset are sped up by parallelization at the task level
29+ with `RADICAL-Pilot `_.
30+
31+ .. _`SPIDAL Tutorial: MDAnalysis with Midas/radical.pilot` :
32+ https://www.mdanalysis.org/SPIDAL-MDAnalysis-Midas-tutorial/
33+ .. _`RADICAL-Pilot` : https://radical-cybertools.github.io/
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