Barrett Thomas J, Minus Marilyn L
Mechanical and Industrial Engineering Department, Northeastern University, Boston, Massachusetts 02115, United States.
J Chem Theory Comput. 2025 Jan 14;21(1):491-498. doi: 10.1021/acs.jctc.4c01216. Epub 2024 Dec 23.
In the pursuit of informing experimental techniques with in silico optimizations, we propose a pip deployable Python package, , to easily determine polymer crystallites within molecular dynamic melts and the chain orientation parameters of atomistic and coarse-grained simulations. The package supports the commonly used ⟨⟩, ⟨⟩, and ⟨⟩ order parameters based on the chain chord vector and utilizes a modified DBSCAN algorithm to determine crystalline regions. The results of analysis are written to text and LAMMPS dump files for visualization and analysis.
为了通过计算机模拟优化为实验技术提供信息,我们提出了一个可通过pip部署的Python包,以便轻松确定分子动力学熔体中的聚合物微晶以及原子istic和粗粒度模拟的链取向参数。该包支持基于链弦向量的常用〈 〉、〈 〉和〈 〉序参数,并利用改进的DBSCAN算法确定结晶区域。分析结果会写入文本和LAMMPS转储文件,以便进行可视化和分析。