INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulationsClick to copy article linkArticle link copied!
- D. Vale Cofer-Shabica*D. Vale Cofer-Shabica*E-mail: [email protected] (D. V. Cofer-Shabica).Department of Chemistry, University of Pennsylvania, 231 S. 34 Street, Cret Wing 141D, Philadelphia, Pennsylvania 19104-6243, United StatesMore by D. Vale Cofer-Shabica
- Maximilian F. S. J. MengerMaximilian F. S. J. MengerZernike Institute for Advanced Materials, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, 9747AG Groningen, The NetherlandsMore by Maximilian F. S. J. Menger
- Qi Ou
- Yihan ShaoYihan ShaoDepartment of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United StatesMore by Yihan Shao
- Joseph E. SubotnikJoseph E. SubotnikDepartment of Chemistry, University of Pennsylvania, 231 S. 34 Street, Cret Wing 141D, Philadelphia, Pennsylvania 19104-6243, United StatesMore by Joseph E. Subotnik
- Shirin Faraji*Shirin Faraji*E-mail: [email protected] (S. Faraji).Zernike Institute for Advanced Materials, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, 9747AG Groningen, The NetherlandsMore by Shirin Faraji
Abstract

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 photoinduced processes, as multiple excited electronic states and their corresponding nonadiabatic 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 nonadiabatic 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.
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