Open Force Field Software

Welcome to the documentation for the Open Force Field Initiative’s software ecosystem.

Standards

Specifications for SMIRNOFF and other standards defined by OpenFF can be found at OpenFF Standards.

Projects

openff-toolkit

Tools for preparing systems and manipulating force fields

openff-interchange

Parametrize and export systems ready for simulation to various MD engines

openff-units

Unified units of measure handling for the OpenFF ecosystem based on Pint

openff-bespokefit

Automated parameter optimization for specific molecules or series of molecules

openff-qcsubmit

Submit and retrieve datasets with rich metadata from QCFractal instances

openff-fragmenter

Fragment molecules for efficient quantum mechanical torsion scans

openff-evaluator

Scalably and automatically estimate physical properties

openff-recharge

Generate optimized partial charges for molecules with a variety of methods

Contact Us

Need help? Raise an issue on GitHub, open a topic on our Discourse forum, or email us!