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

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

Experiments with expanded ensembles to explore chemical space

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

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

a python package for the interfacial analysis of molecular simulations

Python Suite for Advanced General Ensemble Simulations

A project (and object) for storing, manipulating, and converting molecular mechanics data.

A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.

A physical property evaluation toolkit from the Open Forcefield Consortium.

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

A command line application to launch molecular dynamics simulations with OpenMM

Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.

Folding@home GPU benchmark

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

Using supervised machine learning to build collective variables for accelerated sampling

Simulation-Enabled Estimation of Kinetic Rates - Version 2

Unified Free Energy Dynamics (UFED) simulations with OpenMM

Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks

Set up relative free energy calculations using a common scaffold