Module forcefield 

Molecular force fields: UFF, MMFF94, ETKDG refinement, and minimization.

Submodules

• atom_typer — Element + topology → UFF atom type assignment.
• params — UFF parameter tables (bond radii, angles, torsions).
• uff / mmff94 — Energy term implementations per force field.
• energy — Unified total-energy evaluation.
• gradients — Analytical gradient computation.
• minimizer — L-BFGS energy minimizer.
• bounds_ff — Bounds-matrix force field for distance geometry.
• etkdg_3d — ETKDG 3D refinement with torsion terms.
• dg_terms — Distance-geometry specific energy contributions.
• torsion_scan — Systematic torsion angle scanning.

Re-exports

pub use bounds_ff::*;

pub use dg_terms::*;

pub use energy::*;

pub use etkdg_3d::*;

pub use gradients::*;

pub use minimizer::*;

pub use torsion_scan::*;

pub use traits::*;

Modules

atom_typer

bounds_ff

Bounds distance force field for initial embedding optimization. Includes bounds violation energy/gradient, chiral enforcement, and BFGS optimizer.

builder

dg_terms

energy

etkdg_3d

ETKDG 3D force field matching RDKit’s construct3DForceField. Uses flat-bottom distance constraints (zero gradient within tolerance) instead of harmonic bond stretch + angle bend.

etkdg_lite

gradients

minimizer

mmff94

Merck Molecular Force Field 94 (MMFF94) atom typing and energy terms.

params

torsion_scan

traits

uff

Universal Force Field (UFF) energy terms: bond stretch, angle bend, torsion, inversion, and van der Waals contributions.