Gökcan Hatice, Vázquez-Montelongo Erik Antonio, Cisneros G Andrés
Department of Chemistry , University of North Texas , Denton , Texas 76201 , United States.
J Chem Theory Comput. 2019 May 14;15(5):3056-3065. doi: 10.1021/acs.jctc.9b00028. Epub 2019 Apr 2.
The QM/MM method has become a useful tool to investigate various properties of complex systems. We previously introduced the layered interacting chemical models (LICHEM) package to enable QM/MM simulations with advanced potentials by combining various (unmodified) QM and MM codes ( J. Comp. Chem., 2016, 37, 1019). LICHEM provides several capabilities such as the ability to use polarizable force fields, such as AMOEBA, for the MM environment. Here, we describe an updated version of LICHEM (v1.1), which includes several new functionalities including a new method to account for long-range electrostatic effects in QM/MM (QM/MM-LREC), a new implementation for QM/MM with the Gaussian electrostatic model (GEM), and new capabilities for path optimizations using the quadratic string model (QSM) coupled with restrained MM environment optimization.
量子力学/分子力学（QM/MM）方法已成为研究复杂系统各种性质的有用工具。我们之前引入了分层相互作用化学模型（LICHEM）软件包，通过结合各种（未修改的）量子力学和分子力学代码，实现具有先进势函数的QM/MM模拟（《计算化学杂志》，2016年，37卷，1019页）。LICHEM提供了多种功能，例如在分子力学环境中使用可极化力场（如AMOEBA）的能力。在此，我们描述了LICHEM的更新版本（v1.1），它包括几个新功能，包括一种在QM/MM中考虑长程静电效应的新方法（QM/MM-LREC）、使用高斯静电模型（GEM）的QM/MM新实现，以及结合受限分子力学环境优化使用二次弦模型（QSM）进行路径优化的新功能。
