A curated list of awesome Molecular Dynamics libraries, tools and software.
☆129Aug 2, 2021Updated 4 years ago
Alternatives and similar repositories for awesome-molecular-dynamics
Users that are interested in awesome-molecular-dynamics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MDAnalysis is a Python library to analyze molecular dynamics simulations.☆1,591Jun 2, 2026Updated last week
- An open library for the analysis of molecular dynamics trajectories☆716Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆69Apr 30, 2026Updated last month
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Updated this week
- Python code for learning Molecular Dynamics simulations☆53Apr 22, 2026Updated last month
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆340Jan 25, 2026Updated 4 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆99May 22, 2026Updated 2 weeks ago
- Pytorch differentiable molecular dynamics☆187Sep 5, 2022Updated 3 years ago
- A tool to characterize the local structure of liquid water by geometric order parameters.☆15Jul 31, 2024Updated last year
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 4 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆709Apr 21, 2026Updated last month
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 6 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Tool to build force field input files for molecular simulation☆201Apr 1, 2026Updated 2 months ago
- a Python library and CLI for the molecular dynamics simulation package Q☆21Nov 29, 2023Updated 2 years ago
- SMARTS: 'regular expressions' for chemical structures☆22Jun 21, 2018Updated 7 years ago
- Contains the MD model used in the article Dewapriya and Miller, J. Appl. Mech. 88(10): 101005 (2021).☆14Jul 14, 2021Updated 4 years ago
- Generate PEG topology for GROMACS and LAMMPS☆26Aug 19, 2024Updated last year
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆23Feb 14, 2024Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆83Sep 5, 2024Updated last year
- Sample codes for my book on molecular dynamics simulation☆292Jan 26, 2026Updated 4 months ago
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A fully automated approach to determine the melting temperature of crystalline materials☆22Jul 23, 2024Updated last year
- Powerful, efficient particle trajectory analysis in scientific Python.☆322May 25, 2026Updated 2 weeks ago
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆118Dec 29, 2018Updated 7 years ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last week
- Real time molecular dynamics in the browser using LAMMPS☆74Updated this week
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆18Sep 10, 2021Updated 4 years ago
- Molecular simulation toolkit☆20Jun 1, 2026Updated last week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Molecular dynamics and Monte Carlo soft matter simulation on GPUs.☆436May 28, 2026Updated last week
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- 🎉 Simple restricted Hartree-Fock code in Python☆37Dec 3, 2018Updated 7 years ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Apr 21, 2026Updated last month
- a python package for the interfacial analysis of molecular simulations☆95May 10, 2026Updated 3 weeks ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆13Nov 4, 2025Updated 7 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆26Jul 19, 2021Updated 4 years ago