Public development project of the LAMMPS MD software package

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

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

A curated list of Python packages related to chemistry

An open library for the analysis of molecular dynamics trajectories

SchNetPack - Deep Neural Networks for Atomistic Systems

Tensorflow + Molecules = TensorMol

🚂 Python API for Emma's Markov Model Algorithms 🚂

The chemistry library you were waiting for

Development version of plumed 2

Variational Autoencoder for Dimensionality Reduction of Time-Series

The ESPResSo package

Notebook-integrated tools for molecular simulation and visualization

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

🏗️ Statistical models for biomolecular dynamics 🏗️

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

Universal extensible molecular simulation engine

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

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.

Collective variables module for molecular simulation and analysis programs

A hierarchical, component based molecule builder

Python interface of cpptraj

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Powerful, efficient particle trajectory analysis in scientific Python.

Graphics Processing Units Molecular Dynamics

Enables computations over a set of particles in N-dimensional space

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

Molecular dynamics simulation software