COMPASS III: automated fitting workflows and extension to ionic liquids

Abstract

The ability to automatically extend and improve molecular force fields to accurately describe an ever wider range of compounds is a key enabler for the application of molecular modelling of chemicals and materials in industry. In this work we have developed a set of tools to process structural data available in well-known databases, to find deficiencies in the force field, and where necessary, automatically fit force- field parameters to on-the-fly calculated quantum data based on Density Functional Theory, supplemented by experimental data. The protocols have been applied to structures from the Maybridge, PoLyInfo and ILThermo databases, covering drug-like molecules, polymers and ionic liquids respectively. We demonstrate that the new version of the force field can type all structures in the extended data set without missing parameters, with a similar high-quality prediction of geometry (bonds, angles, torsions), energy and forces of earlier versions.