Open Force Field Initiative

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

openforcefield

Generate canonical molecule identifiers for quantum chemistry database

openforcefield

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

openforcefield

A physical property evaluation toolkit from the Open Forcefield Consortium.

openforcefield

Force fields produced by the Open Force Field Initiative

openforcefield

Fragment molecules for quantum mechanics torsion scans

openforcefield

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

openforcefield

Automated tools for submitting molecules to QCFractal

openforcefield

Protein-Ligand Benchmark Dataset for Free Energy Calculations

openforcefield

Data generation and submission scripts for the QCArchive ecosystem.

openforcefield