1. User Support and Training Unit in IGI
Perugia

2. 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

3. 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

4. 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

5. 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

6. 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

7. Dissemination *Dissemination event
- Workshop (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