dreid_kernel/potentials/nonbonded/
mod.rs

1//! Non-bonded (intermolecular) interaction potentials.
2//!
3//! Non-bonded interactions occur between atoms not directly connected by the bond topology,
4//! typically including van der Waals forces, electrostatics, and specific hydrogen bonding terms.
5//!
6//! # Components
7//!
8//! ## Van der Waals (vdW)
9//! Models short-range repulsion (Pauli exclusion) and long-range attraction (dispersion).
10//! - [`LennardJones`]: Classic 12-6 potential.
11//! - [`Buckingham`]: Exponential-6 potential with softer repulsion.
12//! - [`SplinedBuckingham`]: $C^2$ continuous variant of Buckingham with polynomial regularization at short range.
13//!
14//! ## Electrostatics
15//! Models Coulombic interactions between partial charges.
16//! - [`Coulomb`]: Standard $1/r$ electrostatic potential.
17//!
18//! ## Hydrogen Bonding
19//! Explicit terms for hydrogen bond directionality and strength (DREIDING specific).
20//! - [`HydrogenBond`]: 12-10 potential with angular dependence.
21
22mod coulomb;
23mod hbond;
24mod vdw;
25
26pub use coulomb::Coulomb;
27pub use hbond::HydrogenBond;
28pub use vdw::{Buckingham, LennardJones, SplinedBuckingham};