3D Wiener numberΒΆ

The 3-dimensional Wiener number is defined by the sum over all interatomic distances

^{3D}W = \frac{1}{2} \sum_i^N \sum_j^N d_{ij}.

For a given molecule, small values of ^{3D}W correspond to a compact, spherical-like overall shape, while large values indicate an expanded structure.

The use of the Wiener number is invoked by the following block in the meta-config.json file:

"collective variables": [
  {
    "type": "wiener",
    "name": "3d wiener number",
    "exclude_h": False
  },
  ...
]

The additional keyword "exclude_h" allows for the calculation of the Wiener number without considering distances from and to Hydrogen atoms.