dihed_deriv
dihed_deriv(coords, i, j, k, l, order=1, zero_thresh=None, zero_point_step_size=0.0001):
Gives the derivative of the dihedral between i, j, k, and l with respect to the Cartesians
Currently gives what are sometimes called the psi
angles.
Can also support more traditional phi
angles by using a different angle ordering
coords
:np.ndarray
i
:int | Iterable[int]
j
:int | Iterable[int]
k
:int | Iterable[int]
l
:int | Iterable[int]
:returns
:np.ndarray
d e r i v a t i v e s
o f
t h e
d i h e d r a l
w i t h
r e s p e c t
t o
a t o m s
i ,
j ,
k ,
a n d
l