molecool.calculate_center_of_mass¶
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molecool.calculate_center_of_mass(symbols, coordinates)[source]¶ Calculate the center of mass of a molecule.
The center of mass is weighted by each atom’s weight.
- Parameters
symbols (list) – A list of elements for the molecule
coordinates (np.ndarray) – The coordinates of the molecule.
- Returns
center_of_mass – The center of mass of the molecule.
- Return type
np.ndarray
Notes
The center of mass is calculated with the formula
\[\vec{R}=\frac{1}{M} \sum_{i=1}^{n} m_{i}\vec{r_{}i}\]