Rotation matrix

[prasanta13]

Great effort. Can this tool utilized to get only the rotation from one structure to another? Suppose I want to check the rotation of ethane in one .xyz file to another .xyz file?

[charnley]

Hi, do you mean from the command line? Because rmsd.kabsch(P, Q) calculates the rotation matrix between vector/coordinates/structure P and Q.

[prasantb-iitk]

Exactly, I was trying to find the rotation matrix between P and Q points using my own function in python3 with jupyter notebook, but I am not getting desired output.. Lets try with your code..