A curated list of awesome Molecular Dynamics libraries, tools and software.
- code:
- documentation: 📖
- Computer Simulation of Liquids - A classic book on molecular dynamics and Monte Carlo simulations of liquids.
- Understanding Molecular Simulation: From Algorithms to Applications - Molecular simulation bible.
- Molecular Simulations - An awesome introduction class to molecular simulations.
- Principles of modern molecular simulation methods - A course focuses on molecular simulation concepts, algorithms and tools.
- Amber - A suite of biomolecular simulation programs. 📖
- ASE - The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.
- CHARMM - A molecular simulation program with broad application to many-particle systems. 📖
- Gromacs - A molecular dynamics package mainly designed for simulations of proteins, lipids and nucleic acids. 📖
- HOOMD-Blue - A general-purpose, python-based, GPU-accelerated molecular dynamics and Monte Carlo simulation framework. 📖
- ipi - i-PI: a universal force engine.
- LAMMPS - A classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. 📖
- OpenMM - A toolkit for molecular simulation using high performance GPU code. 📖
- pyiron - pyiron - an integrated development environment (IDE) for computational materials science.
- Tinker - A complete and general package for molecular mechanics and dynamics, with some special features for biopolymers. 📖
- CppTraj - Biomolecular simulation trajectory/data analysis.
- Freud - Parallel, python-based analysis with an emphasis on local particle environments. 📖
- MDAnalysis - An object-oriented Python library to analyze trajectories from molecular dynamics (MD) simulations in many popular formats.
- MDTraj - A python library that allows users to manipulate molecular dynamics (MD) trajectories.
- PyTraj - A Python front-end of CppTraj.
- d-SEAMS - Graph network based C++ and Lua based nucleation trajectory analysis software.
- Avogadro - An advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. 📖
- VMD - A molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. 📖
- Plato - A python library for both interactive and figure-grade visualizations of particle systems. 📖
- PyMOL - A user-sponsored molecular visualization system on an open-source foundation, maintained and distributed by Schrödinger. 📖
- OVITO - OVITO is a scientific visualization and analysis software for atomistic and particle simulation data. 📖
- NGLview - IPython widget to interactively view molecular structures and trajectories 📖
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This work is is licensed under the Creative Commons Zero v1.0 Universal.