I want to calculate angles between sites 1, 2 and 3, so I write the following:
In site1, site2 and site3 I have to write integrers which are the number of each atom.
Is there any method to write xyz coordinates intead of integrers?
My problem comes because I have an atom A in the (0.9,0.9,0.9) position and I want to calculate the angle with its nearest atoms. So the program, instead of taking the (1.1,1.1,1.1) position of atom B (which is the closest distance), it takes the (0.1,0.1,0.1) position (which is farther), so the angle is different (of course, there is a third atom in the equation but for simplifying I just wrote 2).
So I think that if I write the xyz coordinates of the site, instead of the atom number, this problem could be solved. However, I cannot do it