openff-interchange documentation

openff-interchange

ProperTorsionKey

pydantic model openff.interchange.models.ProperTorsionKey

Bases: TopologyKey

A unique identifier of the atoms associated in a proper torsion potential.

Fields

• atom_indices (tuple[int, ...])

• bond_order (float | None)

• mult (int | None)

• phase (float | None)

field atom_indices: tuple[int, ...] [Required]

The indices of the atoms occupied by this interaction

field mult: int | None = None

The index of this duplicate interaction

field phase: float | None = None

If this key represents as topology component subject to interpolation between multiple parameters(s), the phase determining the coefficients of the wrapped potentials.

field bond_order: float | None = None

If this key represents as topology component subject to interpolation between multiple parameters(s), the bond order determining the coefficients of the wrapped potentials.