In the paper, the alpha angle is the sum of many different torsion angles along with X-Y rotatable, but when you use such an alpha angle to rotate fragments of the molecule you will counter a question, whether the alpha angle value rotated by X->Y direction or Y->X direction?
The figure below describes the problem, I rotate each of the fragments (LS of X) by using X<-Y direction, left bottom part is OK, but the left top part is wrong, if you use X->Y direction to rotate it(left top part) will become correct again. (which means the alpha angle has two directions somehow) I would not figure it out for a while.
Dear Authors thanks for your wonderful job.
In the paper, the alpha angle is the sum of many different torsion angles along with X-Y rotatable, but when you use such an alpha angle to rotate fragments of the molecule you will counter a question, whether the alpha angle value rotated by X->Y direction or Y->X direction?
The figure below describes the problem, I rotate each of the fragments (LS of X) by using X<-Y direction, left bottom part is OK, but the left top part is wrong, if you use X->Y direction to rotate it(left top part) will become correct again. (which means the alpha angle has two directions somehow) I would not figure it out for a while.
In this example, X will be the larger ID than Y.