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The Top 37 Molecular Dynamics Open Source Projects

Categories > Science > Molecular Dynamics
Lammps ⭐ 1,128
Public development project of the LAMMPS MD software package
Coronavirus ⭐ 1,114
[email protected] COVID-19 efforts
Openmm ⭐ 862
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Mdanalysis ⭐ 636
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Deepmd Kit ⭐ 533
A deep learning package for many-body potential energy representation and molecular dynamics
Awesome Python Chemistry ⭐ 455
A curated list of Python packages related to chemistry
Schnetpack ⭐ 346
SchNetPack - Deep Neural Networks for Atomistic Systems
Mdtraj ⭐ 339
An open library for the analysis of molecular dynamics trajectories
Tensormol ⭐ 236
Tensorflow + Molecules = TensorMol
Pyemma ⭐ 211
🚂 Python API for Emma's Markov Model Algorithms 🚂
Plumed2 ⭐ 191
Development version of plumed 2
Chemlab ⭐ 190
The chemistry library you were waiting for
Pyiron ⭐ 170
pyiron - an integrated development environment (IDE) for computational materials science.
Hoomd Blue ⭐ 161
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Vde ⭐ 153
Variational Autoencoder for Dimensionality Reduction of Time-Series
Openff Toolkit ⭐ 152
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Torchmd ⭐ 150
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Espresso ⭐ 139
The ESPResSo package
Freud ⭐ 137
Powerful, efficient particle trajectory analysis in scientific Python.
Molecular Design Toolkit ⭐ 130
Notebook-integrated tools for molecular simulation and visualization
Lumol ⭐ 129
Universal extensible molecular simulation engine
Molly.jl ⭐ 122
Molecular simulation in Julia
Msmbuilder ⭐ 121
🏗 Statistical models for biomolecular dynamics 🏗
Gromacswrapper ⭐ 112
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2021 supported).
Yank ⭐ 112
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Colvars ⭐ 103
Collective variables module for molecular simulation and analysis programs
Senpai ⭐ 89
Molecular dynamics simulation software
Loos ⭐ 72
LOOS: a lightweight object-oriented structure analysis library
Alchemlyb ⭐ 72
the simple alchemistry library
Mcmd ⭐ 55
Monte Carlo and Molecular Dynamics Simulation Package
Pytim ⭐ 38
a python package for the interfacial analysis of molecular simulations
Gdynet ⭐ 38
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 ⭐ 21
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
1-37 of 37 projects
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Command Line Interface 📦 49
Community 📦 83
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Computer Science 📦 80
Configuration Management 📦 42
Content Management 📦 175
Control Flow 📦 213
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Data Processing 📦 276
Data Storage 📦 135
Economics 📦 64
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Integrated Development Environments 📦 49
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Libraries 📦 129
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