OpenBabel: optimisation of the MMFF94 routines using OpenMP and OpenCL
At the heart of many computational chemistry modeling suites are the forcefields and their associated energy and gradient functions. One such forcefield, MMFF94 (Merck Molecular Force Field 94), was developed by Thomas A. Halgren at Merck and has become one of the most widely used in the drug design domain.
OpenBabel is an open source cheminformatics project and MMFF94 is one of many forcefields it provides. OpenBabel has been downloaded over 164,000 times and is used by over 40 related projects.
This project will involve the optimisation and parallelisation of the MMFF94 functions within OpenBabel and will be conducted in collaboration with Dr. Noel O'Boyle at University College Cork.
The project involves parallelisation of the forcefield code, and potentially porting it to the GPU using OpenCL. There is a lot of expertise at ICHEC in these areas.
If you know someone in chemistry, physics, or computer science (from any country) who might be interested, I'd appreciate if you could point them to this blog post or the ICHEC website. The closing date for application is 13th March.