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)
创建时间：
2020-01-06
