jlada...@itu.edu wrote:
I took the OP at their word. S/he wants the center of mass of the whole molecule, with the atomic coordinates as shown. Then s/he wants the center of mass of two subsets of those atoms. Unless I misunderstood, this isn't a particularly difficult task.
He said he wanted to divide the molecule into two parts based somehow on the centre of mass previously calculated, which sounds like the division isn't predetermined. But yes, if you already know which atoms belong to each half, then there's no difficulty. Either way, the problem statement needs some refining before we can help much more. -- Greg -- https://mail.python.org/mailman/listinfo/python-list
