PyPI
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LGPL-3.012. Sept. 2026 · Metriken 2.10.0
Alle Tags
Katalog-Tag
#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.
24 Einträge
PyPI
MDAnalysis/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Eigene Lizenz12. Sept. 2026 · Metriken 2.10.0
PyPI
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
BSD-3-Clause13. Sept. 2026 · Metriken 2.10.0
PyPI
mosdef-hub/mbuild
A hierarchical, component based molecule builder
Eigene Lizenz12. Sept. 2026 · Metriken 2.10.0
PyPI
glotzerlab/hoomd-blue
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
BSD-3-Clause20. Sept. 2026 · Metriken 2.10.0
PyPI
BradyAJohnston/MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
GPL-3.08. Sept. 2026 · Metriken 2.10.0
PyPI
lab-cosmo/upet
Universal machine-learning models for advanced atomistic simulations
BSD-3-Clause19. Sept. 2026 · Metriken 2.10.0
crates.io
kent-tokyo/chematic
A pure-Rust cheminformatics library targeting RDKit feature parity — zero C/C++ by default.
Apache-2.09. Sept. 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
MIT16. Sept. 2026 · Metriken 2.10.0
PyPI
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
Apache-2.019. Sept. 2026 · Metriken 2.10.0
crates.io · PyPI
OmniPotentRPC/rgpot
A repository of potential energy surface functions
MIT16. Sept. 2026 · Metriken 2.10.0
PyPI · crates.io
MolCrafts/molrs
[WIP] Molcrafts rust kernel
BSD-3-Clause8. Sept. 2026 · Metriken 2.10.0
PyPI
IRL2/nanover-server-py
Interactive Molecular Dynamics (iMD) in XR
MIT18. Sept. 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..
MIT9. Sept. 2026 · Metriken 2.10.0
PyPI
molssi-seamm/lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Eigene Lizenz11. Okt. 2026 · Metriken 2.10.0
PyPI
m3g/packmol
Packmol - Initial configurations for molecular dynamics simulations
MIT10. Sept. 2026 · Metriken 2.10.0
PyPI
Marcello-Sega/pytim
a python package for the interfacial analysis of molecular simulations
GPL-3.021. Okt. 2026 · Metriken 2.10.0
PyPI
SPONGEMM/XpongeCPP
Keine Repository-Beschreibung veröffentlicht.
Keine Lizenz20. Okt. 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.
MIT9. Sept. 2026 · Metriken 2.10.0
crates.io · npm
jigonzalez930209/sci-form
High-performance 3D molecular conformer generation inspired by RDKit's ETKDG algorithm. Built with Rust for maximum speed, providing scientific accuracy and native support for Python, TypeScript (WASM), and CLI.
MIT18. Okt. 2026 · Metriken 2.10.0
PyPI
usnistgov/atomman
Atomistic Manipulation Toolkit
Eigene Lizenz9. Sept. 2026 · Metriken 2.10.0
PyPI
Amber-MD/pytraj
Python interface of cpptraj
Eigene Lizenz8. Sept. 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.
MIT10. Sept. 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-Clause21. Okt. 2026 · Metriken 2.10.0