I transformed the coordinates of two atoms into an array: coord
And I must calculate the root mean squared deviation (RMSD) between the two sets of these coordinates.
For this I have:
def cal_rmsd_numpy(coord_1, coord_2):
rmsd = np.sqrt(((coord_1 - coord_2) ** 2).mean()) ## this would be the formula
return rmsd
rmsd = cal_rmsd_numpy(coord_1, coord_2)
print(rmsd)
But the result does not give me the correct number. I think the error is in the formula. Could someone please help me correct what I have wrong?
The formule for RMSD is:
Solution found:
rmsd = np.sqrt(((((coordenadas_1 - coordenadas_2)** 2))*3).mean())