星团(航天器)
对象(语法)
统计物理学
计算机科学
分子
生物系统
化学物理
理论计算机科学
物理
材料科学
人工智能
量子力学
程序设计语言
生物
作者
Johannes M. Dieterich,Bernd Hartke
标识
DOI:10.1080/00268970903446756
摘要
In practical applications, global cluster structure optimization has so far been limited largely to homogeneous clusters of atoms or small molecules, with little or no choice in the calculation of interparticle forces.We eliminate these limitations by presenting a new program suite OGOLEM that is universal by design, both in cluster composition (including arbitrarily heterogeneous clusters of complicated molecules) and in its interfaces to force calculation backends.This is demonstrated by exemplary applications in two novel fields: strongly heterogeneous Lennard-Jones clusters (ternary, quaternary, quinary), and mixed clusters of the aminoglycoside Kanamycin A with sodium cations.
科研通智能强力驱动
Strongly Powered by AbleSci AI