On the extension of the grid-empowered molecular science simulator: MD and visualisation tools
Alessandro Costantini, Eduardo Gutierrez, Javier López Cacheiro, Aurelio Rodrı́guez, Osvaldo Gervasi, Antonio Laganà · International Journal of Web and Grid Services · 2010
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.