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Visualization of MD and MC simulations for atomistic modeling

机译：原子建模的MD和MC仿真的可视化

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We discuss the role of visualization in atomistic modeling, presenting arguments in favor and noting that visualization facilitates discussion with experimental collaborators and presentation. The MC and MD calculations made in the Computational Physics Group at the Technion include modeling of diamond/graphite systems and aluminium/alumina interfaces, as well as studying defects in copper and vanadium. Some examples of new physics results obtained thru visualizations of simulation samples are given. Our new AViz package is introduced and examples of AViz' applications such as modeling the creation of interstitial defects in diamond, and the behaviour of a 50,000 atom drop of aluminium on an alumina surface are presented. Some tricks for enhancing 3D perception, such as highlighting atoms with changed coordination numbers and bonds as well as their implementation in AViz will be described. Visualization of spin systems is also possible with AViz as is the preparation of animations and movies.
机译：我们讨论了可视化在原子建模中的作用，提出了有利的论据，并指出可视化促进了与实验合作者和演示的讨论。在Technion的计算物理小组中进行的MC和MD计算包括对钻石/石墨系统和铝/氧化铝界面的建模，以及研究铜和钒中的缺陷。通过模拟样品的可视化给出了一些新的物理结果的例子。介绍了我们的新AViz软件包，并举例说明了AViz应用的示例，例如对钻石中间隙缺陷的产生进行建模，以及氧化铝表面上50,000滴铝原子的行为。将描述一些增强3D感知的技巧，例如突出显示具有更改的配位数和键的原子以及它们在AViz中的实现。利用AViz，旋转系统的可视化也是可能的，动画和电影的准备也是如此。

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