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jonekoo / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.
http://www.mdanalysis.org
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Selection may not contain residues as a whole #5

Closed jonekoo closed 7 years ago

jonekoo commented 7 years ago

Expected behaviour

In waterdynamics.WaterOrientationalRelaxation.run_bulk(...) The selection of atoms should contain water residues as a whole.

Actual behaviour

Currently it is not checked if the whole residue is contained in the analyzed selection.

jonekoo commented 7 years ago

If the keyword byres is given in the selection, the water molecules will be included as a whole, so there should be no problem.