A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball
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Abstract
Fireball is an ab initio technique for fast local orbital simulations of nanotechnological, solid state, and biological systems. We have implemented a convenient interface for new users and software architects in the platform-independent Java language to access Fireball's unique and powerful capabilities. The graphical user interface can be run directly from a web server or from within a larger framework such as the Computational Science and Engineering Online (CSE-Online) environment or the ...
Title of program: FireballUI
Catalogue Id: AECF_v1_0
Nature of problem
The set up and running of many simulations (all of the same type), from the command line, is a slow process. But most research quality codes, including the ab initio tight-binding code FIREBALL, are designed to run from the command line. The desire is to have a method for quickly and efficiently setting up and running a host of simulations.
Versions of this program held in the CPC repository in Mendeley Data
AECF_v1_0; FireballUI; 10.1016/j.cpc.2008.10.007
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
摘要
Fireball是一种用于快速局部轨道模拟纳米技术、固态和生物系统的从头计算技术。我们为新手和软件开发者提供了一种便捷的接口，利用平台无关的Java语言访问Fireball独特且强大的功能。图形用户界面可直接从网络服务器或更大的框架中运行，例如计算科学和工程在线（CSE-Online）环境或……
程序名称：FireballUI
目录编号：AECF_v1_0
问题性质
从命令行设置和运行大量（同类型）模拟是一个缓慢的过程。但大多数研究质量代码，包括从头计算的紧束缚代码FIREBALL，均设计为从命令行运行。目标是拥有一种快速高效地设置和运行大量模拟的方法。
该程序的不同版本存储在Mendeley数据中心的CPC仓库中
AECF_v1_0; FireballUI; 10.1016/j.cpc.2008.10.007
此程序已从贝尔法斯特女王大学（1969-2019）保存的CPC程序库中导入。
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