Supplementary data for: "Efficient QM/MM Modeling of Enzymatic Reactions combining PathCV with OPES"

This dataset comprises computational data associated with the research article titled "Efficient QM/MM Modeling of Enzymatic Reactions combining PathCV with OPES". Included are trajectory files generated from molecular dynamics simulations, along with all extracted data utilized in the study.本数据集包含与题为《结合路径集体变量（PathCV）与OPES的酶促反应高效量子力学/分子力学（QM/MM）建模》的研究论文相关的计算数据。数据集涵盖分子动力学模拟生成的轨迹文件，以及本研究中使用的全部提取数据。