On Wednesday, May 17, 2017 at 12:14:10 AM UTC-7, Gregory Ewing wrote: > I think the problem is ambiguous as stated. There are many planes > you could pick through the centre of mass that divides the atoms > into two groups. Some other rule is needed to decide which is the > "right" one.
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. -- https://mail.python.org/mailman/listinfo/python-list
