INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations
| Autor: | D. Vale Cofer-Shabica, Maximilian F. S. J. Menger, Qi Ou, Yihan Shao, Joseph E. Subotnik, Shirin Faraji |
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| Přispěvatelé: | Theoretical Chemistry |
| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Journal of Chemical Theory and Computation, 18(8), 4601-4614. AMER CHEMICAL SOC |
| ISSN: | 1549-9618 |
| Popis: | The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited electronic states and their corresponding non-adiabatic couplings must be taken into account. Multiscale approaches such as hybrid quantum mechanics/molecular mechanics (QM/MM) offer a balanced compromise between accuracy and computational burden. Here, we introduce an open-source software package (INAQS) for non-adiabatic QM/MM simulations that bridges the sampling capabilities of the GROMACS MD package and the excited-state infrastructure of the Q-CHEM electronic structure software. The interface is simple and can be adapted easily to other MD codes. The code supports a variety of different trajectory based molecular dynamics, ranging from Born-Oppenheimer to surface hopping dynamics. To illustrate the power of this combination, we simulate electronic absorption spectra, free energy surfaces along a reaction coordinate, and the excited state dynamics of 1,3-cyclohexadiene in solution. Comment: 45 pages, 7 figures |
| Databáze: | OpenAIRE |
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