Quantum mechanics

Computational science

Extension (predicate logic)

Workflow

Process (computing)

Chemical physics

Pure mathematics

Biology

Materials science

Density functional theory

Field (mathematics)

Energy minimization

Operating system

Set (abstract data type)

Data mining

Computer science

Thermodynamics

Physics

Nanotechnology

Organic chemistry

Database

Mathematics

Work (physics)

Computational chemistry

Artificial intelligence

Ionic bonding

Chemistry

Programming language

Biological system

Compass

Force field (fiction)

Molecular Simulation

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.

COMPASS III: automated fitting workflows and extension to ionic liquids