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MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Home Page: http://www.mdanalysis.org
License: Other
This project forked from mdanalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Home Page: http://www.mdanalysis.org
License: Other
The current test values for WaterOrientationalRelaxation are not valid when bulk=True.
In waterdynamics.WaterOrientationalRelaxation.run_bulk(...) The selection of atoms should contain water residues as a whole.
Currently it is not checked if the whole residue is contained in the analyzed selection.
The bulk=True and bulk=False cases share very little code. Separating them to two different classes would clarify the usage as well as help in merging changes from upstream.
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