期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 17, 期 8, 页码 4946-4960出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.1c00195
关键词
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资金
- Dutch Research Council (NWO)
- NWO [016.Vidi.189.044]
The Q-Force protocol enhances transferable force fields with molecule-specific parameters derived from quantum mechanical calculations, improving the accuracy of molecular dynamics simulations. Its molecular fragmentation procedure allows treatment of large molecules with low computational cost, making it widely applicable for atomistic molecular dynamics simulations.
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.
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