Simulation files of PhD dissertation 'Molecular Simulation of Deep Eutectic Solvents'

The files here correspond to simulations performed for the PhD dissertation 'Molecular Simulation of Deep Eutectic Solvents'. For each chapter of the dissertation, the simulation input and output files of a single system are provided. Within each simulation folder, a README.txt file exists, in which the details of the simulation and the files are explained.

本文件夹内的文件均对应于博士学位论文《低共熔溶剂（Deep Eutectic Solvents）的分子模拟》所开展的模拟工作。针对该论文的每一章，均提供了单个模拟体系的模拟输入与输出文件。每个模拟文件夹内均包含README.txt文件，其中对本次模拟的具体细节及相关文件进行了详细说明。