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为了解决蛋白质等大分子无法使用量子化学的方法精确计算的难题,化学工作者们提出了多种解决方案,其中一个就是分子划片。基于已有的分子划片方法的分片原理,我们实现了一种通用的自动划片技术,能够对分子进行不同划分。这一方法不仅提高了分片的效率和准确性,满足了用户不同的分片需求,还有利于量化计算中利用大规模的并行计算机,提高计算效率。
In order to solve the difficult problem of accurately calculating quantum chemical methods such as the use of macromolecules such as proteins, chemists have proposed various solutions. One of them is molecular scribing. Based on the slicing principle of the existing molecular scribing method, we have implemented a universal automatic scribing technique that enables the molecules to be divided differently. This method not only improves the efficiency and accuracy of sharding, but also meets the needs of users for different sharding. It also facilitates the use of large-scale parallel computers in quantitative calculation to improve the computational efficiency.