dreid-kernel 0.4.2

A high-performance, no-std Rust library providing pure mathematical primitives and stateless energy kernels for the DREIDING force field.
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13

//! Molecular mechanics potential energy functions.
//!
//! This module organizes the physical interaction kernels used in the DREIDING force field.
//! These kernels are pure functions that compute potential energy and force derivatives
//! based on geometric parameters (distances, angles) and force field constants.
//!
//! # Categories
//!
//! - [`bonded`]: Intramolecular interactions (covalent bonds, angles, dihedrals).
//! - [`nonbonded`]: Intermolecular and non-bonded intramolecular interactions (VDW, Electrostatics).

pub mod bonded;
pub mod nonbonded;