If atomic mass of a molecule is zero, its center of mass is NaN
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SimonEnsemble commented
Check that center of mass is not NaN when returning a molecule after constructing it?
Change center of mass function so that if the mass is zero, just the geometric center of mass is used?
SimonEnsemble commented
c.o.m. is [NaN, NaN, NaN]
if it's an ion too. i.e. no LJ spheres but only charges