Q-Force: Quantum Mechanically Augmented Molecular Force Fields
| Autor: | Selim Sami, Maximilian F. S. J. Menger, Ria Broer, Shirin Faraji, Remco W. A. Havenith |
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| Přispěvatelé: | Theoretical Chemistry, Molecular Energy Materials |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Journal of Chemical Theory and Computation, 17(8). AMER CHEMICAL SOC Journal of Chemical Theory and Computation |
| ISSN: | 1549-9618 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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