DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules
DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules
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DAMQT 2.1.0：DAMQT 软件包的新版本，支持分子中电子密度和静电势的形貌分析
DOI：
10.1002/jcc.24212
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发表时间：
2015
影响因子：
3
通讯作者：
David Zorrilla
中科院分区：
文献类型：
--
作者：
Anmol Kumar;S. Yeole;S. Gadre;R. López;J. F. Rico;G. Ramírez;I. Ema;David Zorrilla
DAMQT-2.1.0是DAMQT软件包的新版本，它包括分子电子密度（MED）和分子静电势（MESP）的拓扑分析，例如绘制临界点（CP），创建分子图和原子盆。CP的映射与欧拉特征线的算法确定相辅助，以便为定位所有可能的CP提供必要条件。除了CP的映射和分子图的确定之外，基于MESP的原子盆的构建是DAMQT-2.1.0中引入的一个新的独特功能。DAMQT中的GUI提供了一个用户友好的界面来运行代码并可视化最终输出。MPI库已实施的所有任务，以开发并行版本的软件。几乎线性缩放的计算时间实现了越来越多的处理器，同时执行地形的各个方面。本文简要讨论了分子图和原子盆，强调了它们在化学上的重要性。适当的例子集已经提出了演示的功能和效率的代码。© 2015 Wiley Periodicals，Inc.
DAMQT‐2.1.0 is a new version of DAMQT package which includes topographical analysis of molecular electron density (MED) and molecular electrostatic potential (MESP), such as mapping of critical points (CPs), creating molecular graphs, and atomic basins. Mapping of CPs is assisted with algorithmic determination of Euler characteristic in order to provide a necessary condition for locating all possible CPs. Apart from the mapping of CPs and determination of molecular graphs, the construction of MESP‐based atomic basin is a new and exclusive feature introduced in DAMQT‐2.1.0. The GUI in DAMQT provides a user‐friendly interface to run the code and visualize the final outputs. MPI libraries have been implemented for all the tasks to develop the parallel version of the software. Almost linear scaling of computational time is achieved with the increasing number of processors while performing various aspects of topography. A brief discussion of molecular graph and atomic basin is provided in the current article highlighting their chemical importance. Appropriate example sets have been presented for demonstrating the functions and efficiency of the code. © 2015 Wiley Periodicals, Inc.