Instituto de Quı́mica Rosario (IQUIR, CONICET-UNR) and Facultad de Ciencias Bioquı́micas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, S2002LRK Rosario, República Argentina.
Facultad de Quı́mica e Ingenierı́a del Rosario, Pontificia Universidad Católica Argentina, Av. Pellegrini 3314, S2002QEO Rosario, Argentina.
Org Lett. 2020 May 1;22(9):3561-3565. doi: 10.1021/acs.orglett.0c01001. Epub 2020 Apr 14.
Managing and processing hundreds or thousands of files to perform an in silico structural assignment can be tedious work. Recent years have witnessed a booming need for automation to facilitate the task. In this work, we explore the repercussions of the energy mismatch made by a popular script to streamline the process. The results led us to question the risks of automation and the sensitivity toward energy miscalculations.
管理和处理数百或数千个文件以执行计算机结构分配可能是一项乏味的工作。近年来，人们对自动化的需求不断增长，以方便完成这项任务。在这项工作中，我们探讨了一个流行脚本在简化流程时造成的能量不匹配所产生的影响。结果使我们对自动化的风险和对能量计算错误的敏感性产生了质疑。
