Hi everybody
I get the following error when I try to use center of mass commanand.
Any Idea what is wrong?
Thanks.
Petro.
--------------------------------------------------------------------------KeyError
Traceback (most recent call last)
Cell In[4], line 4 2 cmd.reinitialize() 3
cmd.fetch('1AKK')----> 4 cmd.centerofmass('polymer')
File ~\miniconda3\envs\pymol\lib\site-packages\pymol\querying.py:1565,
in centerofmass(selection, state, quiet, _self) 1563 model =
_self.get_model(selection, state) 1564 for a in model.atom:-> 1565
m = a.get_mass() * (a.q or 1.0) 1566 com = cpv.add(com,
cpv.scale(a.coord, m)) 1567 totmass += m
File ~\miniconda3\envs\pymol\lib\site-packages\chempy\__init__.py:82,
in Atom.get_mass(self) 80 def get_mass(self): 81 '''Given
the chemical symbol the atomic mass is returned'''---> 82 return
atomic_mass[self.symbol]
KeyError: 'D'
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