Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aecf_v1_0.tar.gz(12535 Kbytes)|
|Manuscript Title: A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball|
|Authors: . Brandon Keith, Jacob R. Fennick, Chad E. Junkermeier, Daniel R. Nelson, James P. Lewis|
|Program title: FireballUI|
|Catalogue identifier: AECF_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 180(2009)418|
|Programming language: Java.|
|Computer: PC and workstation.|
|Operating system: The GUI will run under Windows, Mac and Linux. Executables for Mac and Linux are included in the package.|
|Word size: 32 or 64 bits|
|Keywords: Fireball, ab initio tight-binding, GUI.|
|PACS: 71.15.-m, 71.20.-b, 73.22.f.|
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.
We have created a graphical user interface for use with the FIREBALL code. Once the user has created the files containing the atomic coordinates for each system that they are going to run a simulation on, the user can set up and start the computations of up to hundreds of simulations.
3 to 5 minutes on a 2 GHz Pentium IV processor.
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