CATEGORY

Science::Computational Chemistry::Molecular Simulation 7 crates

Data as of 2026-07-25 (crates.io database dump, timestamp 2026-07-25T02:00:36Z). Source: crates.io · db-dump.tar.gz · methodology & corrections.

ewaldEwald SPME force calculations3,685MIT Algorithms Mathematics dreid-typerA pure Rust library for DREIDING atom typing and molecular topology perception.1,192MIT Science::Computational Chemistry::Cheminformatics Science::Computational Chemistry::Molecular Simulation cheqA pure Rust library and CLI for fast, dynamic partial charge calculation via the QEq method.1,099MIT Command line utilities Science::Computational Chemistry::Electronic Structure ffchargeA lightweight pure Rust library for fast, residue-based force field charge assignment (AMBER/CHARMM) in molecular modeling…620MIT No standard library Science::Computational Chemistry::Molecular Simulation dreid-kernelA high-performance, no-std Rust library providing pure mathematical primitives and stateless energy kernels for the DREIDING…613MIT No standard library Science::Computational Chemistry::Molecular Simulation dynamicsMolecular dynamics555MIT Science::Bioinformatics Science::Computational Biology::Structural Modeling dreid-forgeA pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology…489MIT Command line utilities Science::Computational Biology::Structural Modeling