potentials vs ffcharge vs cheq

A lightweight Rust library for classical molecular dynamics potentials, providing modular force field components (LJ, bonds, angles, torsions) for major systems like DREIDING, AMBER, and GROMOS, with high-performance, branchless kernels in no-std scientific computing.

A lightweight pure Rust library for fast, residue-based force field charge assignment (AMBER/CHARMM) in molecular modeling pipelines.

A pure Rust library and CLI for fast, dynamic partial charge calculation via the QEq method.