cgexplore.terms.Torsion

class cgexplore.terms.Torsion(atom_names, atom_ids, phi0, torsion_k, torsion_n, force, funct=0)[source]

Bases: object

Class containing torsion defintion.

Parameters:

  • atom_names (tuple[str, str, str, str]) – Element and ID+1 of atoms in bond.

  • atom_ids (tuple[int, int, int, int]) – ID of atoms in bond.

  • phi0 (Quantity) – Phase offset of torsion force.

  • torsion_k (Quantity) – k quantity of torsion force.

  • torsion_n (int) – n integer of torsion force.

  • force (str) – The force to apply to a torsion.

  • funct (int) – For some forcefields (e.g., Martini), this term can change the force function.

Methods

Attributes

atom_names

atom_ids

phi0

torsion_k

torsion_n

force

funct

atom_ids: tuple[int, int, int, int]
atom_names: tuple[str, str, str, str]
force: str
funct: int
phi0: Quantity
torsion_k: Quantity
torsion_n: int