Expand description
§Non-Bonded Pair Potentials
Two-body interaction potentials for non-bonded atoms.
§Included Potentials
| Potential | Description | Common Use |
|---|---|---|
Lj | Lennard-Jones 12-6 | Van der Waals |
Mie | Generalized Mie n-m | Tunable VdW |
Buck | Buckingham (Exp-6) | Ionic systems |
Coul | Coulomb 1/r | Electrostatics |
Yukawa | Screened Coulomb | Ionic screening |
Gauss | Gaussian | Soft matter (GEM) |
Soft | Soft sphere | Purely repulsive |
§Example
use potentials::pair::{Lj, Potential2};
// Argon LJ parameters: sigma = 3.4 A, epsilon = 0.238 kcal/mol
let lj = Lj::new(0.238, 3.4);
let r_sq = 4.0 * 4.0; // Distance of 4 A
let energy = lj.energy(r_sq);
let force_factor = lj.force_factor(r_sq);Re-exports§
pub use crate::base::Potential2;