Dear Users
I have simulated a molecule and calculated dihedral angle by selecting 4 atoms and found as follow:
In the 3rd frame, the dihedral angle value switches from negative to positive, even though there doesn’t appear to be any actual flipping when I visualize the structure. I have computed the dihedral both with and without PBC correction, but the results remain the same(slightly differ in decimal values only).
Could someone help me understand why this is happening?
Thank you in advance!