Wann - Molecular dynamics simulations for 1,2-dithiane

Input and output files from non-adiabatic multiconfigurational molecular dynamics (NAMMD) simulations carried out using the Newton-X code interfaced with the quantum chemical package Columbus v7.0 The deposited read-me file contains a lot of additional information to enable the reader to use the inputs and outputs.本数据集包含使用与量子化学软件包Columbus v7.0对接的Newton-X代码开展的非绝热多组态分子动力学（non-adiabatic multiconfigurational molecular dynamics，NAMMD）模拟所生成的输入与输出文件。随本数据集提交的自述文件包含大量补充信息，可帮助使用者正确使用相关输入与输出文件。