Open Force Field Software¶
Welcome to the documentation for the Open Force Field Initiative’s software ecosystem.
Specifications for SMIRNOFF and other standards defined by OpenFF can be found at OpenFF Standards.
Tools for preparing systems and manipulating force fields
Parametrize and export systems ready for simulation to various MD engines
Automated parameter optimization for specific molecules or series of molecules
Submit and retrieve datasets with rich metadata from QCFractal instances
Fragment molecules for efficient quantum mechanical torsion scans
Scalably and automatically estimate physical properties
Generate optimized partial charges for molecules with a variety of methods