Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals

Abstract
The study of crystal defects and the complex processes underlying their formation and time evolution has motivated the development of the program ALINE for interactive molecular dynamics experiments. This program couples a molecular dynamics code to a Graphical User Interface and runs on a UNIX-X11 Window System platform with the MOTIF library, which is contained in many standard Linux releases. ALINE is written in C, thus giving the user the possibility to modify the source code, and, at the...

Title of program: ALINE, an Atomic Laboratory for Interactive Numerical Experiments.
Catalogue Id: ADYJ_v1_0

Nature of problem
Some phenomena involving defects take place inside three-dimensional crystals at times which can be hardly predicted. For this reason they are difficult to detect and track even within numerical experiments, especially when one is interested in studying their dynamical properties and time evolution. Furthermore, traditional simulation methods require the storage of a huge amount of data which in turn may imply a long work for their analysis.

Versions of this program held in the CPC repository in Mendeley Data
ADYJ_v1_0; ALINE, an Atomic Laboratory for Interactive Numerical Experiments.; 10.1016/j.cpc.2006.07.019

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
晶体缺陷的研究及其形成与时间演化的复杂过程，激发了开发ALINE程序以进行交互式分子动力学实验的需求。该程序将分子动力学代码与图形用户界面相结合，并在包含于许多标准Linux发行版的MOTIF库的UNIX-X11窗口系统平台上运行。ALINE是用C语言编写的，从而使用户有机会修改源代码，并且，在...

程序名称：ALINE，一个交互式数值实验的原子实验室。
目录编号：ADYJ_v1_0

问题性质
涉及缺陷的一些现象可能在三维晶体内部发生，其时间难以预测。因此，即使在数值实验中，它们也难以检测和追踪，尤其是在研究其动力学特性和时间演化时。此外，传统的模拟方法需要存储大量数据，这又可能意味着对它们分析的工作量巨大。

Mendeley数据中CPC存储库中保存的该程序版本
ADYJ_v1_0；ALINE，一个交互式数值实验的原子实验室；10.1016/j.cpc.2006.07.019

本程序已从贝尔法斯特女王大学（1969-2019年）保存的CPC程序库中导入。