User Support and Training Unit in IGI Perugia

Services *Cooperation Agreements between Academics and Private Companies - Crystal (Academic) University of Torino - GRID (Private) Molecular Discovery *Contacts with - Scientific Computing Technology Group (e-Science Centre), Ratherford Laboratory (UK) – Molecular Dynamics codes - WeNMR project – for NMR computational analysis of organic Molecules - other contacts in the field of CC for code porting

Cooperation Agreements Memorandum (3 years, renewable) GS-prov Computational Dynamics and Kinetics Group of the Dipartimento di Chimica + COMPCHEM SP-prov Theoretical Chemistry Group of the Dipartimento di Chimica Generale e Chimica Organica, Università di Torino (CRYSTAL) Molecular Discovery Ltd. (GRID and VolSurf+) Objectives Establish a collaboration between GS-prov and SP-prov for porting of the Applications on Grid Implement a “Consulting Service” -> Incomes (€) 19/12/11

NOT disclose confidential information Conditions (1) GS-prov Implement the Grid-enabled Package version on the computing grid for shared usage among licence bearers Nomination of an Implementation Manager (sole access to the source code) Registered as a user with no fee SP-prov Nomination of a Package Developer Contact The use of the Grid-enabled Package by end users is subject to an additional licence fee agreed between SP-prov in the understanding that such fee will be turned as research contribution to GS-prov. NOT disclose confidential information 19/12/11

Register as a SP-prov user Conditions (2) User Register as a SP-prov user Demonstrate a valid license for the required Grid-enabled Package component Register as a COMPCHEM user Aknowledge Use of the Grid-enabled Package Use of the Grid infrastructure managed by the Organization No obligations apply to SP-prov and GS-prov in the case EGI imposes in the future charges for the usage of the Grid. 19/12/11

Projects & Collaborations *HPC vs HTC - Efficient use of computational resources - UNIPG, CNAF, CINECA - Abstract submited to EGI-CF 2012 *Contacts for resources utilization (COMPCHEM VO) - CASPUR (HPC) - UNINA (HTC&HPC) *Collaboration with GC3 (CH) - workflow engine (GC3Pie) - Abstact submitted to EGI-CF 2012 19/12/11

Dissemination *Dissemination event - Workshop CMST@ICCSA (Salvador de Bahia, July 2012) - Computational Chemistry - European Master in Theoretical Chemistry and Computational Modeling (TCCM) Perugia, 2012 - EGI-CF *Possible dissemination events (2012) - Green Combustion, Sofia - ECC4 (European Chemistry Congress), Prague - ICCRE-ECCRICE Conference (Learning & Education), Rome