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

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Differentiate all the things!

Fragment molecules for quantum mechanics torsion scans

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

Generate canonical molecule identifiers for quantum chemistry database

Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of the most reliable MD for a general solution protein-ligand simulation.

Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

Python-based library for easy force-field fitting

A Package for Parametrization of Molecular Mechanics Force Fields

This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP or LAMMPS program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calcul…

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction

A compilation of benchmarks to validate the parameterization of peleffy (PELE Force Field Yielder).

Graph neural network for OPLS force field parameterization

Tactic MMIC translator for OpenFF/MMSchema