qeq

A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.

simple implementation code with Qeq

A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce simulation-ready inputs for both biological macromolecules and arbitrary chemical systems.

A lightweight, no-std, pure Rust mathematical kernel for the exact evaluation of two-center Coulomb integrals over ns Slater-type orbitals. Features a zero-allocation, physics-agnostic implementation suitable for both semi-empirical methods (QEq/ReaxFF) and ab initio calculations.

Нахождение корней квадратного уравнения

QEq fragmentation calculation study. Note: Fragmentation does not accelerate the calculation of QEq.