[]Module lumol::energy

Interaction potentials for energy and forces computations

Potentials

In classical simulations, the total energy of a system is separated as a sum containing terms from the non-bonded pairs, the bonds, the angles, the dihedral angles in the system; and the electrostatic interactions.

Potentials are used to compute the interaction energy in a system. They are represented by a Potential trait, used to compute the force and the energy of interaction. In order to add a new potential to lumol, one has to implement the Potential trait, and then indicate how the potential can be used. This is done by implementing one or more of the potentials marker traits:

use lumol_core::energy::{Potential, PairPotential, DihedralPotential};

#[derive(Clone)]
struct OnePotential;

// OnePotential is a potential
impl Potential for OnePotential {
    fn energy(&self, _: f64) -> f64 {1.0}
    fn force(&self, _: f64) -> f64 {0.0}
}

// It can be used for pair and dihedral potentials, but not for angles or
// bonds.
impl PairPotential for OnePotential {
    /* some code omitted */
}
impl DihedralPotential for OnePotential {}

Global and Coulombic potentials

Global potentials are potentials that have an effect on the whole system at once. They are defined by implementing the GlobalPotential trait. CoulombicPotential are a specific version of global potentials used to compute electrostatic interactions.

Structs

BornMayerHuggins

Born-Mayer-Huggins potential.

Buckingham

Buckingham potential.

CosineHarmonic

Cosine harmonic potential.

Ewald

Ewald summation for coulombic interactions.

Gaussian

Gaussian potential.

Harmonic

Harmonic potential.

LennardJones

Lennard-Jones potential.

Mie

Mie potential.

Morse

Morse potential

NullPotential

No-op potential.

PairInteraction

A non-bonded interaction between two particle.

RestrictionInfo

Restriction information attached to a pair of Particles in a System.

SharedEwald

Thread-sade wrapper around Ewald implementing CoulombicPotential.

TableComputation

Computation of a potential using tabulated values.

Torsion

Torsion potential.

Wolf

Wolf summation for coulombic interactions.

Enums

BondPath

Shortest bond path between two particles in a system

PairRestriction

Possible restrictions on the pair interactions.

Traits

AnglePotential

Marker trait for potentials that can be used for molecular angles.

BondPotential

Marker trait for potentials that can be used for molecular bonds.

Computation

Alternative energy and forces computation.

CoulombicPotential

Electrostatic potential solver.

DihedralPotential

Marker trait for potentials that can be used for molecular dihedral angles.

GlobalCache

Energetic cache for global potentials.

GlobalPotential

A potential acting on the whole System at once.

PairPotential

Marker trait for potentials that can be used for non-bonded two body interactions.

Potential

A potential for force and energy computations.