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NanoMaterialsCAD: Flexible Software for the Design of Nanostructures
Advanced Theory and Simulations ( IF 3.3 ) Pub Date : 2020-11-30 , DOI: 10.1002/adts.202000232
Giorgos Nikoulis 1 , Panagiotis Grammatikopoulos 2 , Stephan Steinhauer 2 , Joseph Kioseoglou 1
Affiliation  

NanoMaterialsCAD is a new open source tool dedicated to the creation, manipulation, and 3D visualization of crystalline structures at the nanoscale. It is designed for preprocessing atomistic configurations to be used as input for atomistic (e.g., molecular dynamics or Monte Carlo) or ab initio (e.g., density functional theory) computer simulations. It offers several tools for designing complex nanostructures (including nanoparticles, nanowires, nanotubes, nanoscrolls, etc., and combinations/permutations of them) which are either lacking or cumbersome in other existing packages. Through its intuitive graphical user interface (GUI) it enables facile ways to design and modify the size/shape and relative positions of nanoobjects while observing the changes in real time. NanoMaterialsCAD is written in C++, and exploits Open Graphics Library (OpenGL) (for the GUI), Win32API (for interaction with Windows), and Assembly (for fast data management). The source code and executable file are available for download from GitHub (https://github.com/cossphy/NanoMaterialsCAD). It is aspired that NanoMaterialsCAD will be adopted by the nanomaterials modeling community as a valuable resource; to this end it will be kept improving, incorporating more nanostructures, and adding extra functionalities to its toolbox.

中文翻译:

NanoMaterialsCAD:灵活的纳米结构设计软件

NanoMaterialsCAD是一种新的开源工具,致力于纳米级晶体结构的创建,操作和3D可视化。它设计用于预处理原子配置,以用作原子(例如分子动力学或蒙特卡洛)或从头算(例如密度泛函理论)计算机模拟的输入。它提供了一些工具来设计复杂的纳米结构(包括纳米粒子,纳米线,纳米管,纳米卷等,以及它们的组合/排列),而这些结构在其他现有包装中是缺少或麻烦的。通过其直观的图形用户界面(GUI),它可以方便地设计和修改纳米对象的大小/形状和相对位置,同时实时观察变化。NanoMaterialsCAD用C ++编写,并利用Open Graphics Library(OpenGL)(用于GUI),Win32API(用于与Windows交互)和Assembly(用于快速数据管理)。可从GitHub(https://github.com/cossphy/NanoMaterialsCAD)下载源代码和可执行文件。渴望将NanoMaterialsCAD用作纳米材料建模社区的宝贵资源。为此,它将不断改进,并结合更多的纳米结构,并为其工具箱增加额外的功能。
更新日期:2021-01-14
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