Different methods for tunnel identification, geometry-based and small-molecule tracking approaches, were compared to provide their benefits and pitfalls. Results obtained for both crystal structures and molecular dynamics (MD) simulations were analyzed to investigate if a more computationally demanding method would be beneficial. Careful examination of the results is essential for the low-diameter tunnel description, and assessment of the tunnel functionality based only on their geometrical parameters is challenging. We showed that the small-molecule tracking approach can provide a detailed description of the system; however, it can also be the most computationally demanding.

中文翻译：

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用于隧道识别的基于几何与小分子跟踪方法：优点和缺陷

比较了不同的隧道识别方法、基于几何的方法和小分子跟踪方法，以提供它们的优点和缺陷。对晶体结构和分子动力学 (MD) 模拟获得的结果进行了分析，以研究计算要求更高的方法是否有益。仔细检查结果对于小直径隧道的描述至关重要，而仅基于几何参数评估隧道功能具有挑战性。我们证明了小分子跟踪方法可以提供系统的详细描述；但是，它也可能是计算要求最高的。