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#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.

14 records
Tagged “molecular-dynamics”Ranked by health index
PyPI
81Goodhealth index
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Python★ 1,610↓ 219.6K/moJul 21, 2026
Custom licenseJul 21, 2026 · metrics 1.13.0
PyPI
79Goodhealth index
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
C++ · Python★ 324↓ 8,442/moJul 22, 2026
BSD-3-ClauseJul 22, 2026 · metrics 1.13.0
PyPI
78Goodhealth index
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
C++★ 280Jul 20, 2026
LGPL-3.0Jul 20, 2026 · metrics 1.13.0
PyPI
77Goodhealth index
mosdef-hub/mbuild
A hierarchical, component based molecule builder
Python★ 221↓ 3,105/moJul 20, 2026
Custom licenseJul 20, 2026 · metrics 1.13.0
PyPI
72Goodhealth index
bradyajohnston/molecularnodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Python★ 1,317Jul 15, 2026
GPL-3.0Jul 15, 2026 · metrics 1.13.0
PyPI
67Moderatehealth index
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..
Python★ 1↓ 3,758/moJul 15, 2026
MITJul 15, 2026 · metrics 1.13.0
PyPI
63Moderatehealth index
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..
Python★ 1Jul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
PyPI
63Moderatehealth index
m3g/Packmol
Packmol - Initial configurations for molecular dynamics simulations
Fortran · Tcl★ 362Jul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
PyPI
63Moderatehealth index
marcello-sega/pytim
a python package for the interfacial analysis of molecular simulations
Python★ 98↓ 0/moJul 14, 2026
GPL-3.0Jul 14, 2026 · metrics 1.13.0
crates.io · PyPI
60Moderatehealth index
molcrafts/molrs
[WIP] Molcrafts rust kernel
Rust★ 0↓ 76/moJul 15, 2026
BSD-3-ClauseJul 15, 2026 · metrics 1.13.0
PyPI
50Moderatehealth index
pytraj/pytraj
Python interface of cpptraj
Jupyter Notebook · Python★ 191Jul 15, 2026
Custom licenseJul 15, 2026 · metrics 1.13.0
PyPI
48At riskhealth index
elkins-lab/synth-dynamics
Fast Langevin dynamics engine using the Anisotropic Network Model (ANM) for rapid protein conformational ensemble generation.
Python · Shell★ 1Jul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
crates.io
43At riskhealth index
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.
Rust★ 2Jul 17, 2026
MITJul 17, 2026 · metrics 1.13.0
PyPI
36At riskhealth index
usnistgov/atomman
Atomistic Manipulation Toolkit
Python★ 96↓ 2,670/moJul 17, 2026
Custom licenseJul 17, 2026 · metrics 1.13.0