Sarkar Arkadeep, Sessa Lucia, Marrafino Francesco, Piotto Stefano
Department of Pharmacy, University of Salerno, Fisciano, Italy.
Bionam Center for Biomaterials, University of Salerno, Fisciano, Italy.
J Comput Chem. 2023 Sep 30;44(25):2030-2036. doi: 10.1002/jcc.27177. Epub 2023 Jun 22.
The accuracy of quantum mechanics (QM) simulations depends heavily on the quality of initial input files. Despite the popularity of QM simulation packages, achieving precise results still heavily relies on the user's proficiency in preparing the QM simulation systems. In this work, we present an easy-to-use tool called GUIDE, a YASARA plugin to assist researchers in quantum chemistry workflow automation using ORCA and MOPAC simulation packages. GUIDE lets users compute complex QM calculation workflows via an automated graphical window system. It allows for a more integrated and streamlined research process, as researchers can easily access all the necessary tools within one software without switching between multiple programs. This tool can save time and increase efficiency in computational chemistry methods. GUIDE is written in Python and is freely available for download at https://github.com/YAMACS-SML/GUIDE. The plugin is released under a GPL-3.0 license and is supported on Windows and Linux.
量子力学（QM）模拟的准确性在很大程度上取决于初始输入文件的质量。尽管QM模拟软件包很受欢迎，但要获得精确的结果仍然严重依赖于用户在准备QM模拟系统方面的熟练程度。在这项工作中，我们展示了一个名为GUIDE的易于使用的工具，它是一个YASARA插件，用于使用ORCA和MOPAC模拟软件包协助研究人员实现量子化学工作流程自动化。GUIDE允许用户通过自动化图形窗口系统计算复杂的QM计算工作流程。它实现了更集成、更简化的研究过程，因为研究人员可以在一个软件中轻松访问所有必要工具，而无需在多个程序之间切换。该工具可以节省计算化学方法中的时间并提高效率。GUIDE用Python编写，可在https://github.com/YAMACS-SML/GUIDE上免费下载。该插件根据GPL-3.0许可发布，支持Windows和Linux系统。
