compute_inertia_molecule.cpp

Good afternoon to all of you,

[A little bit of context: I've modifyed compute_inertia_molecule.cpp to compute the inertia of a group of particles. Verifying my new file, I think I've spotted a little typo in the original file.]

In the loop summing the contributions from all the atoms (lines 190, 191, 192) we should use the distance between each atom and the global center of mass of the molecule (called comall in the file). In compute_inertia_molecule.cpp, another variable is used instead of comall, leading to a wrong result.

If I'm right, lines 190-192 should read comall and not com. Probably a typo comming from lammps, I doubt many ligggths users ever execute this command...

Cheers,

Robin