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The accurate description of large molecular systems in complex environmentsremains an ongoing challenge for the field of computational chemistry. Thisproblem is even more pronounced for photo-induced processes, as multipleexcited electronic states and their corresponding non-adiabatic couplings mustbe taken into account. Multiscale approaches such as hybrid quantummechanics/molecular mechanics (QM/MM) offer a balanced compromise betweenaccuracy and computational burden. Here, we introduce an open-source softwarepackage (INAQS) for non-adiabatic QM/MM simulations that bridges the samplingcapabilities of the GROMACS MD package and the excited-state infrastructure ofthe Q-CHEM electronic structure software. The interface is simple and can beadapted easily to other MD codes. The code supports a variety of differenttrajectory based molecular dynamics, ranging from Born-Oppenheimer to surfacehopping dynamics. To illustrate the power of this combination, we simulateelectronic absorption spectra, free energy surfaces along a reactioncoordinate, and the excited state dynamics of 1,3-cyclohexadiene in solution.

INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations