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Chem3D软件可用于分子构型的研究。利用其自带的类型库,通过Excel的Visual Basic for Applications(VBA),可以实现运算操作的自动化,同时将计算结果直接写入Excel工作表中,有助于数据的处理与分析。本文通过这种方法,应用Chem3D中的MM2力场对海藻糖的分子构型进行了研究,得到的结构参数与文献报道基本吻合,表明了MM2研究的可行性。
Chem3D software can be used for molecular configuration studies. With its built-in type library, Excel Visual Basic for Applications (VBA) can automate computing operations and write the calculation results directly into Excel worksheets to help with data processing and analysis. In this paper, the molecular structure of trehalose was studied by using the MM2 force field in Chem3D. The obtained structural parameters are in good agreement with those reported in the literature, indicating the feasibility of the MM2 study.