PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Eigene Lizenz21. Juli 2026 · Metriken 2.10.0
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#molecular-dynamics
Alle Repositories im öffentlichen Register, die dieses Tag tragen — aus ihren GitHub-Topics oder den von ihren Paket-Registries veröffentlichten Schlagwörtern. Die Gesundheit wird nach derselben versionierten Methodik gemessen wie im übrigen Register.
18 Einträge
PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.020. Juli 2026 · Metriken 2.10.0
PyPI
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
BSD-3-Clause22. Juli 2026 · Metriken 2.10.0
PyPI
mosdef-hub/mbuild
A hierarchical, component based molecule builder
Eigene Lizenz20. Juli 2026 · Metriken 2.10.0
PyPI
bradyajohnston/molecularnodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.015. Juli 2026 · Metriken 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..
MIT15. Juli 2026 · Metriken 2.10.0
crates.io · PyPI
OmniPotentRPC/rgpot
A repository of potential energy surface functions
MIT5. Aug. 2026 · Metriken 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..
MIT17. Juli 2026 · Metriken 2.10.0
PyPI
m3g/Packmol
Packmol - Initial configurations for molecular dynamics simulations
MIT17. Juli 2026 · Metriken 2.10.0
crates.io · PyPI
molcrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause15. Juli 2026 · Metriken 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
MIT2. Aug. 2026 · Metriken 2.10.0
PyPI
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
GPL-3.05. Sept. 2026 · Metriken 2.10.0
PyPI
SPONGEMM/XpongeCPP
Keine Repository-Beschreibung veröffentlicht.
Keine Lizenz23. Aug. 2026 · Metriken 2.10.0
PyPI
pytraj/pytraj
Python interface of cpptraj
Eigene Lizenz15. Juli 2026 · Metriken 2.10.0
PyPI
elkins-lab/synth-dynamics
Fast Langevin dynamics engine using the Anisotropic Network Model (ANM) for rapid protein conformational ensemble generation.
MIT17. Juli 2026 · Metriken 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.
MIT17. Juli 2026 · Metriken 2.10.0
PyPI
usnistgov/atomman
Atomistic Manipulation Toolkit
Eigene Lizenz17. Juli 2026 · Metriken 2.10.0
npm
gvarnavi/d3-force-md
Force-directed graph layout using true velocity Verlet integration for use in molecular dynamics.
BSD-3-Clause5. Sept. 2026 · Metriken 2.10.0