Accurate, fast, and flexible approaches for contact angle estimation in molecular dynamics simulations are of great importance for characterization of surface wettability, especially for machine learning approaches which would usually require thousands of computational contact angle evaluations for training and prediction purposes. However, evaluation of the contact angle from molecular simulations is typically a human-intensive process, which hinders the required fast throughput. To address this challenge, here a flexible and automated contact angle estimation tool, ContactAngleCalculator, is developed to meet these new requirements. In contrast to the current widely used computational approaches that are laborious and human intensive, this code is based on the concepts of the coarse-graining technique and equivalent contact area and volume of the droplet. Once the parameters are determined for a target liquid, it can automatically estimate the contact angle of different time points of one case or multiple cases by only one click. This tool is targeted for integration with machine learning methods, in which it can substantially streamline and reduce human labor and time in a computational contact angle estimation.

中文翻译：

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ContactAngleCalculator：用于视觉分子动力学中接触角估计的自动化、参数化和灵活的代码

分子动力学模拟中准确、快速和灵活的接触角估计方法对于表面润湿性的表征非常重要，特别是对于机器学习方法而言，通常需要数以千计的计算接触角评估来进行训练和预测。然而，通过分子模拟评估接触角通常是一个人力密集型过程，这阻碍了所需的快速吞吐量。为了应对这一挑战，这里开发了一种灵活且自动化的接触角估计工具 ContactAngleCalculator 来满足这些新要求。与当前广泛使用的费力且人力密集的计算方法相比，该代码基于粗粒化技术和液滴的等效接触面积和体积的概念。一旦确定了目标液体的参数，只需单击一下即可自动估算一种或多种情况下不同时间点的接触角。该工具旨在与机器学习方法集成，在这种方法中，它可以大大简化和减少计算接触角估计中的人力和时间。