The development of infrared difference spectroscopy provides unprecedented insights on structures of complex molecules like metalloproteins. However, the relevant information can be hard to find among the many bands of the vibrational spectra. The ab initio modeling is very helpful to assign the frequencies to vibrational modes but it is a challenge to process the huge quantity of data into descriptors useful for experimentalists. To this end, we developed a new tool called VIBMOL allowing to analyze vibrational modes of molecules from hessian matrices calculated with common quantum chemistry codes. VIBMOL program runs on Unix machines. Through a new graphical interface, the users can calculate the normal modes of molecules, visualize them, simulate infrared spectra, and explore the Potential Energy Distribution of normal modes among any set of vibration coordinates. It is combined with an interface program (gosdmu) formatting relevant data from the GAUSSIAN program. VIBMOL code is available upon request to the authors. A discussion is provided to help the readers to choose between a large choice of different software and it shows how VIBMOL can make the IR assignment easier in the context of collaborations with experimentalists.

中文翻译：

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分子系统的快速振动分析


红外差异光谱的发展为金属蛋白等复杂分子的结构提供了前所未有的见解。然而，在振动谱的许多频带中很难找到相关信息。从头开始建模对于将频率分配给振动模式非常有帮助，但将大量数据处理成对实验者有用的描述符是一个挑战。为此，我们开发了一种名为 VIBMOL 的新工具，可以分析使用常见量子化学代码计算的粗麻布矩阵中的分子振动模式。 VIBMOL 程序在 Unix 机器上运行。通过新的图形界面，用户可以计算分子的简正模态，将其可视化，模拟红外光谱，并探索任意一组振动坐标之间简正模态的势能分布。它与格式化来自 GAUSSIAN 程序的相关数据的接口程序 (gosdmu) 相结合。 VIBMOL 代码可根据作者的要求提供。提供的讨论旨在帮助读者在大量不同软件之间进行选择，并展示了 VIBMOL 如何在与实验人员合作的情况下使 IR 作业变得更容易。