Cremer-Pople angle theta¶

Cremer-Pople parameters are valuable for the description of ring-puckering. For a 6-membered ring system, for example, three parameters are needed that are implemented in the metafalcon package. For the calculation of Cremer-Pople parameters, it is necessary to specify the atoms $i,j,k,l,m,n$ that define the ring-system.

The use of the angle $\theta$ is invoked by the following block in the meta-config.json file:

"collective variables": [
  {
    "type": "cremerpople_theta",
    "name": "angle theta",
    "atoms": [i, j, k, l, m, n]
  },
  ...
]

Apart from type and name, only the indices of the contributing "atoms" are needed.

Note

Since Cremer-Pople parameters depend on the atom ordering, it is necessary to ensure the correct ordering in the "atoms" list.