Improving the Automated force field Topology Builder (ATB) and repository

QCIF Projects

Improving the Automated force field Topology Builder (ATB) and repository

Helping the UQ Molecular Dynamics group to improve the capacity of their software to handle at least 100 molecules at a time, up from 20, QCIF has enabled the group to continue its disease research at the cutting edge.

atb molecule small QCIF helped Prof. Mark’s research group to enhance the scalability of the ATB by migrating it to run on any HPC and grid infrastructure. In addition, QCIF enabled an increase the functionality of the ATB, improved the user management, and improved security. The collaborative project achieved:

a strengthening of the current system for operating
a free service to national and international research
commercial communities
the introduction of additional functionallity to manage users/login and the segragation of user data for supporting commercial use
the ability to track users through the login system and generate a statistical report on a monthly or more frequent basis on the user traffic

The services provided by the ATB are web accessible and free for academic use.

Project participants: The UQ School of Chemistry and Molecular Biosciences, and QCIF

News

Budget 2012:

IT money, but no vision.
Read more

Meet the Exascale Apps

In what will be a three-decade span between gigascale and exascale computing, HPC capability will have increased by a factor of one billion, but the apps that are projected to use this enormous increase in capability look pretty much like the gigascale ones. Read more

Will we reach zettaflops?

Thomas Sterling, Professor of Informatics & Computing at Indiana University, doesn't think so.
Read more

Up and running: Australian first

For the first time, an Australian national research cloud is here.
Read more or enter cloud

NeCTAR announcement

QCIF to share in $23 million

Events & Media

QCIF seeks Senior Developer

QCIF is seeking an experienced Senior Developer. Applications close Fri 18 May 2012

ISC'12 - The HPC Event

17-21 June 2012, Hamburg, Germany

EDUCAUSE 2012

6-9 November, 2012, Denver, Colorado or Online

QCIF Projects

Live traffic congestion mapping

Providing travellers with real-time information on traffic conditions and congestion in the South East Queensland area.

ReDBox 1.1

ReDBox, originally built by USQ with an ANDS grant, is being extended into version 1.1 by CQUniversity (CQU) and QCIF with further ANDs funding. The ReDBox and Mint platforms help the research community describe and share metadata about research data holdings.

Visualisation of methane gas on Little Nerang Dam

The interactive 3D visualisation shows how the greenhouse gas is generated in the dam's sedement zone. It allows non-technical stakeholders to make better informed decisions about methane management.

Improving the Automated force field Topology Builder (ATB) and repository

Tropical Data Hub

The Tropical Data Hub (TDH) is a JCU developed centralised data store making it easier for researchers to manage data related to the tropics. An open portal, it facilitates a multi-disciplinary approach to issues around climate change and conservation.