Chemistry and material science applications on Grid infrastructures : [ICTP, Trieste], 15-18 September 2008 / editors: Stefano Cozzini, Antonio Lagana.

One of the key missions of Computational Science is to drive to a solution the challenges posed by several scientific and technological problems. Satisfactory solutions to these problems, however, can be worked out only through massive computational campaigns exploiting the innovative features of platforms based on a large number of cpus that can be offered only by highly parallel machines or distributed Grid infrastructures. Recent European projects have boosted the latter technology by gathering around the public network a large number of heterogeneous computers belonging to different scientific institutions. This is, indeed, the goal of the EGEE European project that has assembled a computer Grid strong of about one hundred thousand cpus and has gathered on this platform the efforts of many scientists mainly from physics disciplines but also from other scientific sectors like biology, medicine, chemistry, geology, etc. Molecular and Material Science and Technology (MMST) is, indeed, one of these fields of research in which the possibility of using Grid infrastructure as an advanced high throughput platform is fostering an explosive advance in concurrent programming and distributed implementation of computational packages. This is, in particular, being exploited through the design and implementation of multi-scale and multi-physics realistic simulations (of which advanced molecular modelling is an integral part) exploiting also the basic cooperative nature of Grid computing. As a matter of fact, the COST in Chemistry and Molecular Science and Technology (CMST) domain has been pioneering these efforts and launched at the end of 1999 a first Action (D23: Metalaboratories for complex computational applications in Chemistry) that has represented the first distributed computing cooperative endeavour in MMST. At present D23 has evolved into GRIDCHEM: Grid Computing in Chemistry (D37). Along this line COST has funded the first edition of the "HANDS ON TRAINING SCHOOL ON MOLECULAR AND MATERIAL SCIENCE GRID APPLICATIONS'' jointly organized within EGEE by the EU-IndiaGrid project and the COMPCHEM Virtual Organization. This hands-on school aimed at presenting the Grid activities, tools and applications developed and implemented in Molecular and Material Science within the COST D37 Action in collaboration with the EGEE/COMPCHEM and EU-IndiaGrid projects. Target audiences were young scientists active in computational molecular and material science interested in performing their activities on Grid infrastructures. For this purpose, during the school, basic software tools, computer programs and some successful case studies were illustrated and discussed. During the hands on sessions participants were encouraged to bring their own application and enable them on the Grid infrastructures. This is the reason why the lectures at the school have been articulated in six half days around some MMST subjects and on the introduction to some basic Grid technologies as follows: In the first afternoon an introduction to the school and an illustration of Grid computing (including some introductory hands on tutorial sessions in the laboratory) were given. At the same time a session was devoted to the presentation of the problems proposed by the participants. The following morning some lectures on porting experiences of computational applications on the Grid, implementing on the Grid molecular simulators, electronic structure computational packages were delivered whereas in the afternoon more practical sessions like the illustration of formats for ab initio data, tools for running concurrent applications, practice on the use of Grid-enabling procedure (on the problems presented by the participants). The day after lectures on Biased Exchanged Metadynamics and t