dreid_kernel/potentials/bonded/
mod.rs

1//! Bonded (intramolecular) interaction potentials.
2//!
3//! Bonded interactions define the covalent structure and local flexibility of molecules.
4//!
5//! # Components
6//!
7//! ## 1. Bond Stretch (2-body)
8//! Interactions between two directly bonded atoms.
9//! - [`Harmonic`]: Standard harmonic spring potential.
10//! - [`Morse`]: Anharmonic potential allowing bond dissociation.
11//!
12//! ## 2. Angle Bend (3-body)
13//! Interactions defined by the angle between two bonds sharing a common atom.
14//! - [`CosineHarmonic`]: Harmonic in cosine of the angle.
15//! - [`ThetaHarmonic`]: Harmonic in the angle itself.
16//!
17//! ## 3. Torsion (4-body)
18//! Interactions associated with rotation about a bond axis (dihedral angle).
19//! - [`Torsion`]: Standard periodic cosine series expansion.
20//!
21//! ## 4. Inversion / Improper (4-body)
22//! Interactions maintaining planarity or chiral centers.
23//! - [`PlanarInversion`]: Harmonic potential on the out-of-plane distance.
24//! - [`UmbrellaInversion`]: Harmonic potential on the Wilson angle.
25
26mod angle;
27mod inversion;
28mod stretch;
29mod torsion;
30
31pub use angle::{CosineHarmonic, ThetaHarmonic};
32pub use inversion::{PlanarInversion, UmbrellaInversion};
33pub use stretch::{Harmonic, Morse};
34pub use torsion::Torsion;