Awesome Open Source
Awesome Open Source
Combined Topics
molecular-dynamics x
Advertising 📦 10
All Projects
Application Programming Interfaces 📦 124
Applications 📦 192
Artificial Intelligence 📦 78
Blockchain 📦 73
Build Tools 📦 113
Cloud Computing 📦 80
Code Quality 📦 28
Collaboration 📦 32
Command Line Interface 📦 49
Community 📦 83
Companies 📦 60
Compilers 📦 63
Computer Science 📦 80
Configuration Management 📦 42
Content Management 📦 175
Control Flow 📦 213
Data Formats 📦 78
Data Processing 📦 276
Data Storage 📦 135
Economics 📦 64
Frameworks 📦 215
Games 📦 129
Graphics 📦 110
Hardware 📦 152
Integrated Development Environments 📦 49
Learning Resources 📦 166
Legal 📦 29
Libraries 📦 129
Lists Of Projects 📦 22
Machine Learning 📦 347
Mapping 📦 64
Marketing 📦 15
Mathematics 📦 55
Media 📦 239
Messaging 📦 98
Networking 📦 315
Operating Systems 📦 89
Operations 📦 121
Package Managers 📦 55
Programming Languages 📦 245
Runtime Environments 📦 100
Science 📦 42
Security 📦 396
Social Media 📦 27
Software Architecture 📦 72
Software Development 📦 72
Software Performance 📦 58
Software Quality 📦 133
Text Editors 📦 49
Text Processing 📦 136
User Interface 📦 330
User Interface Components 📦 514
Version Control 📦 30
Virtualization 📦 71
Web Browsers 📦 42
Web Servers 📦 26
Web User Interface 📦 210

The Top 35 Molecular Dynamics Open Source Projects

Categories > Science > Molecular Dynamics
Coronavirus ⭐ 1,117
[email protected] COVID-19 efforts
Lammps ⭐ 1,062
Public development project of the LAMMPS MD software package
Openmm ⭐ 810
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Mdanalysis ⭐ 615
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Awesome Python Chemistry ⭐ 425
A curated list of Python packages related to chemistry
Mdtraj ⭐ 327
An open library for the analysis of molecular dynamics trajectories
Schnetpack ⭐ 313
SchNetPack - Deep Neural Networks for Atomistic Systems
Tensormol ⭐ 229
Tensorflow + Molecules = TensorMol
Pyemma ⭐ 203
🚂 Python API for Emma's Markov Model Algorithms 🚂
Chemlab ⭐ 189
The chemistry library you were waiting for
Plumed2 ⭐ 182
Development version of plumed 2
Pyiron ⭐ 163
pyiron - an integrated development environment (IDE) for computational materials science.
Vde ⭐ 151
Variational Autoencoder for Dimensionality Reduction of Time-Series
Hoomd Blue ⭐ 149
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Openff Toolkit ⭐ 141
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Freud ⭐ 134
Powerful, efficient particle trajectory analysis in scientific Python.
Espresso ⭐ 132
The ESPResSo package
Torchmd ⭐ 132
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Molecular Design Toolkit ⭐ 127
Notebook-integrated tools for molecular simulation and visualization
Lumol ⭐ 123
Universal extensible molecular simulation engine
Msmbuilder ⭐ 120
🏗 Statistical models for biomolecular dynamics 🏗
Gromacswrapper ⭐ 108
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.
Yank ⭐ 107
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Molly.jl ⭐ 107
Molecular simulation in Julia
Colvars ⭐ 101
Collective variables module for molecular simulation and analysis programs
Loos ⭐ 67
LOOS: a lightweight object-oriented structure analysis library
Alchemlyb ⭐ 58
the simple alchemistry library
Mcmd ⭐ 53
Monte Carlo and Molecular Dynamics Simulation Package
Pytim ⭐ 38
a python package for the interfacial analysis of molecular simulations
Gdynet ⭐ 37
Unsupervised learning of atomic scale dynamics from molecular dynamics.
Qball ⭐ 33
Qball (also known as [email protected]) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
Pnerf ⭐ 28
Hoomd Tf ⭐ 26
A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
Uammd ⭐ 19
A CUDA project for Molecular Dynamics, Brownian Dynamics, Hydrodynamics... intended to simulate a very generic system constructing a simulation with modules.
Pydhamed ⭐ 17
Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
1-35 of 35 projects
Advertising 📦 10
All Projects
Application Programming Interfaces 📦 124
Applications 📦 192
Artificial Intelligence 📦 78
Blockchain 📦 73
Build Tools 📦 113
Cloud Computing 📦 80
Code Quality 📦 28
Collaboration 📦 32
Command Line Interface 📦 49
Community 📦 83
Companies 📦 60
Compilers 📦 63
Computer Science 📦 80
Configuration Management 📦 42
Content Management 📦 175
Control Flow 📦 213
Data Formats 📦 78
Data Processing 📦 276
Data Storage 📦 135
Economics 📦 64
Frameworks 📦 215
Games 📦 129
Graphics 📦 110
Hardware 📦 152
Integrated Development Environments 📦 49
Learning Resources 📦 166
Legal 📦 29
Libraries 📦 129
Lists Of Projects 📦 22
Machine Learning 📦 347
Mapping 📦 64
Marketing 📦 15
Mathematics 📦 55
Media 📦 239
Messaging 📦 98
Networking 📦 315
Operating Systems 📦 89
Operations 📦 121
Package Managers 📦 55
Programming Languages 📦 245
Runtime Environments 📦 100
Science 📦 42
Security 📦 396
Social Media 📦 27
Software Architecture 📦 72
Software Development 📦 72
Software Performance 📦 58
Software Quality 📦 133
Text Editors 📦 49
Text Processing 📦 136
User Interface 📦 330
User Interface Components 📦 514
Version Control 📦 30
Virtualization 📦 71
Web Browsers 📦 42
Web Servers 📦 26
Web User Interface 📦 210