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Molecular Dynamics

Molecular dynamics allows the atoms and molecules to interact for a fixed period of time, giving a view of the dynamic “evolution” of the system.

Public development project of the LAMMPS MD software package

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

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

MDAnalysis is a Python library to analyze molecular dynamics simulations.

A curated list of Python packages related to chemistry

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Folding@home COVID-19 efforts

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Graphics Processing Units Molecular Dynamics

An open library for the analysis of molecular dynamics trajectories

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

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Interaction Fingerprints for protein-ligand complexes and more

Development version of plumed 2

Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials

Molecular simulation in Julia

Beginner LAMMPS tutorials in Jupyter notebooks — lattice energy, tension and compression, grain boundaries, fracture, and polymer chains

Training neural network potentials

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