EGI Document 2842-v4
EGI-Engage D 6.12 GPGPU-enabled web portal(s) for MoBrain
- Public document
- After having successfully benchmarked various tools of use in structural biology applications (D6.7), we implemented GPGPU-enable portals for some of them. Specifically, we implemented GPGPU-enabled web interfaces for the AMBER package for molecular dynamics simulations and for the DisVis tool for quantifying and visualizing the accessible interaction space of distance-restrained binary complexes. These new portals provide an enhanced service to the community, by exploiting the significantly faster performance achieved on a GPGPU computational infrastructure. They are based on the design developed during the WeNMR project, which was well received by the target community of researchers. For the AMBER package, the portal can automatically define the most appropriate computational infrastructure to dispatch the calculations, based on the protocol selected by the user. DisVis can however also run in multicore mode instead of GPGPU. In the future we will also investigate use of GPGPU-enabled cloud resources.