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-2 | English |
---|---|
Pagina's (van-tot) | 4946–4960 |
Aantal pagina's | 15 |
Tijdschrift | Journal of Chemical Theory and Computation |
Volume | 17 |
Nummer van het tijdschrift | 8 |
Vroegere onlinedatum | 12-jul.-2021 |
DOI's | |
Status | Published - 10-aug.-2021 |