INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations
INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations
复制标题
INAQS，非绝热 QM/MM 动力学的通用接口：GROMACS/Q-CHEM 模拟的设计、实现和验证
DOI：
10.1021/acs.jctc.2c00204
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发表时间：
2022
影响因子：
5.5
通讯作者：
Faraji, Shirin
中科院分区：
文献类型：
--
作者：
Cofer-Shabica, D. Vale;Menger, Maximilian F.;Ou, Qi;Shao, Yihan;Subotnik, Joseph E.;Faraji, Shirin
复杂环境中大分子系统的精确描述仍然是计算化学领域的一个持续挑战。这个问题在光致过程中更为明显，因为必须考虑到多个激发态及其相应的非绝热耦合。多尺度方法，如混合量子力学/分子力学（QM/MM）提供了精度和计算负担之间的平衡妥协。在这里，我们介绍了一个用于非绝热QM/MM模拟的开源软件包（INAQS），它将GROMACS MD软件包的采样功能与Q-CHEM电子结构软件的激发态基础设施连接起来。接口简单，可以很容易地适应其他MD代码。该代码支持各种不同的基于轨迹的分子动力学，从Born-Oppenheimer到表面跳跃动力学。为了说明这种组合的力量，我们模拟了电子吸收光谱，沿着反应坐标的自由能面，以及溶液中1,3-环己二烯的激励态动力学。
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.