dihed_deriv

dihed_deriv(coords, i, j, k, l, /, order=1, zero_thresh=None, method='expansion', fixed_atoms=None, cache=None, reproject=True, expanded_vectors=None): 

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