AutoMapper: A python tool for accelerating the polymer bonding workflow in LAMMPS
AutoMapper: A python tool for accelerating the polymer bonding workflow in LAMMPS
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AutoMapper：一个用于加速 LAMMPS 中聚合物粘合工作流程的 Python 工具
DOI：
10.1016/j.commatsci.2022.111204
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发表时间：
2022
影响因子：
3.3
通讯作者：
Bone M
中科院分区：
文献类型：
--
作者：
Bone M
由于与实验室测试活动相比，模拟相对容易，聚合物材料建模有可能迅速加速新材料的发现。高质量的分子动力学模拟软件，如LAMMPS，能够促进从经验到数字化化学的过渡。然而，为了从模拟的速度中充分受益，需要开发工具来自动化建模所需的预处理阶段。AutoMapper是一个开源的Python应用程序，它自动生成使用react所需的文件，react是一个在LAMMPS中实现的强大的聚合物粘合包。为了使这一过程自动化，作者开发了一种基于化学图理论的迭代路径搜索算法，以准确地映射反应前和反应后的聚合结构，从而消除了以前运行模拟所需的大量人力。AutoMapper需要最少的用户输入，不依赖于力场，并且在广泛的聚合类型上表现出惊人的性能。
Polymeric materials modelling has the potential to rapidly accelerate the discovery of new materials due to the comparative ease of simulations compared to laboratory testing campaigns. High quality molecular dynamics simulation software, such as LAMMPS, are able to facilitate the transition from empirical to digitised chemistry. However, in order to fully benefit from the speed of simulations, tools need to be developed to automate the preprocessing stages required for modelling. AutoMapper is an open-source Python application that automates the generation of files required to use REACTER, a powerful polymer bonding package implemented within LAMMPS. To automate this process, the authors developed an iterative path search algorithm based on chemical graph theory to accurately map pre- and post-reaction polymerisation structures, and hence eliminating the bulk of the human effort previously required to run a simulation. AutoMapper requires minimal user input, is force field independent, and has shown marvellous performance on a wide range of polymerisation types.
影响因子：
6.3
作者：
BERENDSEN, HJC;VANDERSPOEL, D;VANDRUNEN, R
通讯作者：
VANDRUNEN, R
影响因子：
4.6
作者：
Gissinger, Jacob R.;Jensen, Benjamin D.;Wise, Kristopher E.
通讯作者：
Wise, Kristopher E.