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SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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If atomic mass of a molecule is zero, its center of mass is NaN #21

Closed SimonEnsemble closed 3 years ago

SimonEnsemble commented 6 years ago

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 6 years ago

c.o.m. is [NaN, NaN, NaN] if it's an ion too. i.e. no LJ spheres but only charges