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

An automated framework for generating optimized partial charges for molecules

A pocket volume analyzer for use in protein modeling.

The Open Free Energy toolkit

Source code for molecular graphics program UCSF ChimeraX

Solvation Structure and Thermodynamic Mapping

Force fields produced by the Open Force Field Initiative

Detect and characterize binding pockets from molecular simulations.

Molsystem provides a general class for handling molecular and periodic systems

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

Adding hydrogens to molecular models

Experiments with expanded ensembles to explore chemical space

MD pharmacophores and virtual screening

pythonic interface to virtual screening software

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

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

Parameter/topology editor and molecular simulator

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

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

High level API for using machine learning models in OpenMM simulations