Computational Chemistry in Grid environment

1. Computational Chemistry in Grid environment from Grid Enabled Molecular Simulation to a credit award system for virtual communities The community of computational chemists and molecular scientists is represented in IGI by COMPCHEM VO (coordinated by UNIPG, a cluster of Chemistry, Informatics and Physics researchers of the University of Perugia, IT). Its work is at the core of several innovation and technological advances of the modern society. http://compchem.unipg.it Scientific Innovation and beyond lag@dyn.unipg.it - alessandro.costantini@dmi.unipg.it View of the folding of the Sodiun Dodecyl Sulphate during Methane Hydrate formation • adoption of basic Grid tools for user support and managements Massive calculations allow a realistic modelling based on a complex combination of building blocks in which ab initio treatments, dynamics, kinetics, fluid dynamics, statistical sampling can be combined together with statistical treatments and rendering techniques to build versatile and crossing platforms user centric instruments as GEMS. • matching experimental results SIMBEX (Simulator of Molecular Beam Experiments) is a first principle based simulator of atom diatom crossed beam experiments able to manage the related workflow from ab initio calculations to the reproduction of the measured signal. • develop tools for a Quality of Users/Quality of Services evaluation for Virtual Research Communities GriF is a framework facilitating the submission of the jobs to the Grid. GriF uses Grid sensors to capture several parameters (e.g. job statistics, available resources, job's used resources) to evaluate indicators of QoU and QoS. It is going to evolve into a credit system manager. • Competences offered to the communities COMPCHEM is offering to academics, institutions or private companies the support for porting and running of open source and licensed codes on the Grid environment. IGI & COMPCHEM VO COMPCHEM (coordinated by UNIPG) has strong links with the Italian Grid Initiatives. UNIPG, in fact, is a stakeholder of IGI and plays an active role in its Management committee. COMPCHEM contributes to the European Grid Infrastructure conferring several clusters of processors, sharing research efforts of its permanent and temporary staff and promoting distributed computing among the computational chemistry community via a training School. On their side EGI and IGI support COMPCHEM through helpdesk, training and middleware development and management services.