Research Impact

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 smallQCIF 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