Luthaf

[input]
version = 1.0

[[systems]]
cell = 20  # Cubic cell
positions = "initial.xyz"
velocities = {init = "300 K"}
potentials = "potentials.toml"

[[simulations]]

Luthaf

use std::slice;

pub struct Vector3d([f64; 3]);

pub struct Atom {
    pub position: Vector3d,
    pub velocity: Vector3d,
    pub name: String
}

Luthaf

trait Potential {
    fn energy(&self) -> f64;
}

// This is just a marker trait, to know which potentials can be used as pair
// potentials. I also have AnglePotential, GlobalPotential, ...
trait PairPotential: Potential {}

impl Clone for Box<PairPotential> {
    fn clone(&self) -> Box<PairPotential> {

Luthaf

pairs:  # Non bonded atoms pairs
  - atoms: [*, *]  # Default value
    type: NullPotential
  - atoms: [He, He]
    type: LennardJones
    sigma: 3.4 A
    epsilon: 0.45 kJ/mol
  - atoms: [He, Ar]
    type: LennardJones
    sigma: 2.8 A