Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530 Japan.
Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Osaka 560-8531 Japan.
J Chem Inf Model. 2021 Jun 28;61(6):2542-2546. doi: 10.1021/acs.jcim.1c00440. Epub 2021 May 24.
We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing graph theory and the topological characteristic of the network. The computational efficiency with the new algorithm is much higher than the conventional ones developed by Rahman and Stillinger and Buch et al. The difference in the computational time between our algorithm and either of the two conventional ones increases with increasing the system size.
我们提出了一种利用图论和网络拓扑特性生成无序氢冰网络的有效算法。与 Rahman 和 Stillinger 以及 Buch 等人开发的传统算法相比，新算法的计算效率要高得多。我们的算法与这两种传统算法在计算时间上的差异随着系统规模的增加而增加。
