To print only the unique dihedral angles, it is straightforward in this case to limit the loop structure over i, j, k, and l to keep j < i, k < j, and l < k. Also, one should limit the printing only to atom pairs that are close together.
To print only the unique dihedral angles, it is straightforward in this case to limit the loop structure over i, j, k, and l to keep j < i, k < j, and l < k. Also, one should limit the printing only to atom pairs that are close together.