PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Custom licenseJul 21, 2026 · metrics 2.10.0
All tags
Catalogue tag
#molecular-dynamics
Every repository in the public record carrying this tag — from its GitHub topics or the keywords its package registries publish. Health is measured under the same versioned methodology as the rest of the record.
18 records
PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.0Jul 20, 2026 · metrics 2.10.0
PyPI
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
BSD-3-ClauseJul 22, 2026 · metrics 2.10.0
PyPI
mosdef-hub/mbuild
A hierarchical, component based molecule builder
Custom licenseJul 20, 2026 · metrics 2.10.0
PyPI
bradyajohnston/molecularnodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.0Jul 15, 2026 · metrics 2.10.0
PyPI
elkins/synth-pdb
Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development. Jupyter Notebook tutorials are available to visualize the concepts..
MITJul 15, 2026 · metrics 2.10.0
crates.io · PyPI
OmniPotentRPC/rgpot
A repository of potential energy surface functions
MITAug 5, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-pdb
Generate realistic PDB files with mixed secondary structures for testing, education and bioinformatics tool development. Jupyter Notebook tutorials are available to visualize the concepts..
MITJul 17, 2026 · metrics 2.10.0
PyPI
m3g/Packmol
Packmol - Initial configurations for molecular dynamics simulations
MITJul 17, 2026 · metrics 2.10.0
crates.io · PyPI
molcrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-ClauseJul 15, 2026 · metrics 2.10.0
PyPI
abhishektiwari/hbat
HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures https://hbat-web.abhishek-tiwari.com
MITAug 2, 2026 · metrics 2.10.0
PyPI
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
GPL-3.0Sep 5, 2026 · metrics 2.10.0
PyPI
SPONGEMM/XpongeCPP
No repository description published.
No licenseAug 23, 2026 · metrics 2.10.0
PyPI
pytraj/pytraj
Python interface of cpptraj
Custom licenseJul 15, 2026 · metrics 2.10.0
PyPI
elkins-lab/synth-dynamics
Fast Langevin dynamics engine using the Anisotropic Network Model (ANM) for rapid protein conformational ensemble generation.
MITJul 17, 2026 · metrics 2.10.0
crates.io
caltechmsc/dreid-pack
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.
MITJul 17, 2026 · metrics 2.10.0
PyPI
usnistgov/atomman
Atomistic Manipulation Toolkit
Custom licenseJul 17, 2026 · metrics 2.10.0
npm
gvarnavi/d3-force-md
Force-directed graph layout using true velocity Verlet integration for use in molecular dynamics.
BSD-3-ClauseSep 5, 2026 · metrics 2.10.0