Science::Computational Chemistry::Molecular Simulation

Molecular dynamics

Ewald SPME force calculations

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

A pure Rust library for DREIDING atom typing and molecular topology perception.

A high-performance, no-std Rust library providing pure mathematical primitives and stateless energy kernels for the DREIDING force field.

A pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology perception, and charge calculation for both biological and chemical systems.

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