Molecule.centroid¶

Molecule.centroid()¶

Calculate the geometrical center of mass

\[\text{centroid}=\begin{pmatrix}c_1&c_2&\dots&c_n\end{pmatrix}^T\]

with

\[c_i=\frac{1}{m}\sum_j^m d_{ij}.\]

Hereby \(i\dots n\) stands for the dimension and \(j\dots m\) for the molecule.

Returns: