Public development project of the LAMMPS MD software package

OpenMM is a toolkit for molecular simulation using high performance GPU code.

A deep learning package for many-body potential energy representation and molecular dynamics

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Folding@home COVID-19 efforts

A curated list of Python packages related to chemistry

SchNetPack - Deep Neural Networks for Atomistic Systems

An open library for the analysis of molecular dynamics trajectories

NequIP is a code for building E(3)-equivariant interatomic potentials

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Molecular simulation in Julia

Graphics Processing Units Molecular Dynamics

pyiron - an integrated development environment (IDE) for computational materials science.

Interaction Fingerprints for protein-ligand complexes and more

Development version of plumed 2

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

🚂 Python API for Emma's Markov Model Algorithms 🚂

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, or follow the "Releases" link below.