Q-Force: Quantum Mechanically Augmented Molecular Force Fields

Selim Sami*, Maximilian F S J Menger, Shirin Faraji, Ria Broer, Remco W A Havenith

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

10 Citaten (Scopus)
129 Downloads (Pure)

Samenvatting

The quality of molecular dynamics simulations strongly depends on the accuracy of the underlying force fields (FFs) that determine all intra- and intermolecular interactions of the system. Commonly, transferable FF parameters are determined based on a representative set of small molecules. However, such an approach sacrifices accuracy in favor of generality. In this work, an open-source and automated toolkit named Q-Force is presented, which augments these transferable FFs with molecule-specific bonded parameters and atomic charges that are derived from quantum mechanical (QM) calculations. The molecular fragmentation procedure allows treatment of large molecules (>200 atoms) with a low computational cost. The generated Q-Force FFs can be used at the same computational cost as transferable FFs, but with improved accuracy: We demonstrate this for the vibrational properties on a set of small molecules and for the potential energy surface on a complex molecule (186 atoms) with photovoltaic applications. Overall, the accuracy, user-friendliness, and minimal computational overhead of the Q-Force protocol make it widely applicable for atomistic molecular dynamics simulations.

Originele taal-2English
Pagina's (van-tot)4946–4960
Aantal pagina's15
TijdschriftJournal of Chemical Theory and Computation
Volume17
Nummer van het tijdschrift8
Vroegere onlinedatum12-jul.-2021
DOI's
StatusPublished - 10-aug.-2021

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