SIMBEX: a portal for the a priori simulation of crossed beam experiments
Future Generation Computer Systems - Special issue: Computational chemistry and molecular dynamics
ICCSA '07 Proceedings of the The 2007 International Conference Computational Science and its Applications
A centralised control mechanism for network resource allocation in grid applications
International Journal of Web and Grid Services
A molecular dynamics study of zirconium phosphate membranes
ICCSA'07 Proceedings of the 2007 international conference on Computational science and its applications - Volume Part I
COMPCHEM: Progress Towards GEMS a Grid Empowered Molecular Simulator and Beyond
Journal of Grid Computing
A fault tolerant workflow for CPU demanding calculations
ICCSA'11 Proceedings of the 2011 international conference on Computational science and its applications - Volume Part III
Hi-index | 0.01 |
The central block of the Grid Empowered Molecular Simulator GEMS was extended to Molecular Dynamics calculations by implementing the GROMACS code. The Grid porting was carried out using the P-GRADE Portal tool. The performances achieved using this approach were measured and compared with those of other approaches better exploiting the mixed nature of the computing resources available on the Grid. The work was completed by implementing some Grid based graphical rendering utilities and extending the study to another Molecular Dynamics package.