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//!
13//! ## Electrostatics
14//! Models Coulombic interactions between partial charges.
15//! - [`Coulomb`]: Standard $1/r$ electrostatic potential.
16//!
17//! ## Hydrogen Bonding
18//! Explicit terms for hydrogen bond directionality and strength (DREIDING specific).
19//! - [`HydrogenBond`]: 12-10 potential with angular dependence.
20
21mod coulomb;
22mod hbond;
23mod vdw;
24
25pub use coulomb::Coulomb;
26pub use hbond::HydrogenBond;
27pub use vdw::{Buckingham, LennardJones};