VMD-L Mailing List

From: FX (fxcoudert_at_gmail.com)
Date: Thu Nov 14 2013 - 10:42:58 CST

There must be something I’m missing here… On VMD 1.9.1 on my Mac, both “measure symmetry” and its graphical interface SymmetryTools fail to recognize the simple symmetry (D2h) of this simple molecule: https://dl.dropboxusercontent.com/u/52398724/toto.xyz

Whatever the tolerance I use, the only point group it can guess is C1. I don’t see how that happens, especially because the molecule is already centered on the COM, and aligned with its inertia axes! Is symmetry detection buggy, or am I doing something very stupid?

Thanks,
FX