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array([1314, 1314, 1314, ..., 3, 3, 3])
Traceback (most recent call last):
File "<stdin>", line 1, in<module>
File "/home/levnon/miniconda3/lib/python3.8/site-packages/MDAnalysis/core/groups.py", line 2321, in residues
rg = self.universe.residues[unique_int_1d(self.resindices)]
File "/home/levnon/miniconda3/lib/python3.8/site-packages/MDAnalysis/core/groups.py", line 549, in __getitem__
return self._derived_class(self.ix[item], self.universe)
IndexError: index 1314 is out of bounds for axis 0 with size 329
Additional info
MDAnalysis.version = 1.0.0
The text was updated successfully, but these errors were encountered:
Description
Converting
MMElemental.Molecule
toMdaMol
yields an incorrect list of residues inMDAnalysis.Universe
. Theresindices
list looks fishy.Code snippet
Output
Additional info
MDAnalysis.version = 1.0.0
The text was updated successfully, but these errors were encountered: