pablo-arantes/ParametrizANI

Poltype 2: Automated Parameterization for AMOEBA

Systematic force field optimization.

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

A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM

AI-enhanced computational chemistry

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

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

Tinker: Software Tools for Molecular Design

an interface to semi-empirical quantum chemistry methods implemented with pytorch