This repository contains supplementary information on molecules and data utilized for obtaining and validating CGenFF v5.0
| Directory | Description |
|---|---|
| zinc_molecules | Contains 2D representations, names, and coordinates for the ZINC20 custom library used to optimize the FF |
| charge_optimization | Includes data points used to generate figures and tables for the partial charges optimization section |
| bonded_optimization | Contains data points used to generate figures and tables for the bonded terms optimization section |
| toppar | Provides topology and parameters employed in MM calculations and optimized partial charges and bonded terms |
| experimental_validation | Comprises data points used to generate figures and tables for validating CGenFF v5.0 against experimental density, heat of vaporization, and hydration free energy |
| fda_validation | Includes data points used to generate figures and tables for validating CGenFF v5.0 against QM data for a set of FDA-approved drugs |
| developer_program | Developer program executable used to optimized partial charges and bonded terms |