1. www.egi.eu EGI-InSPIRE RI-261323 EGI-InSPIRE www.egi.eu EGI-InSPIRE RI-261323 6/23/2016 1

2. www.egi.eu EGI-InSPIRE RI-261323 6/23/2016 2 How this Applications Database (AppDb) for the European Grid Infrastructure may help researchers

3. www.egi.eu EGI-InSPIRE RI-261323 HOME ABOUT APPLICATIONS & TOOLS PEOPLE VIRTUAL ORGANIZATIONS STATISTICS LINKS CONTAKTS TO REMEMBER: Applications Database for the European Grid Infrastructure Everything Applications Tools All Astronomy, Astrophysics and Astro- Particle Physics Computational Chemistry Computer Science and Mathematics Earth Sciences Fusion High-Energy Physics Infrastructure Life SciencesInfrastructureLife Sciences Multidisciplinary Other 107 matches 97 matches 10 matches Computational Chemistry 5 matches

4. www.egi.eu EGI-InSPIRE RI-261323 Why should users to analyze item VO computational chemistry? To know: What programs has the VO?; What is a virtual organization to become a member?; How user may to access the programs?. The main reason of analysis is to decide to which VO is necessary to register.

5. www.egi.eu EGI-InSPIRE RI-261323 Virtual Organisation Computational chemistry MAY I BECOME A MEMBER OF THIS VO? What programs have other VO Write a letterWHOM? Virtual Organizations chem.vo.ibergrid.eu; compchem; gaussian; trgrida; trgridb

6. www.egi.eu EGI-InSPIRE RI-261323 ANSWER TO REQUEST G.Borges “To become a member of chem.vo.ibergrid.eu this VO user should willing to collaborate with user outside.” How user may applied programs mentioned in AppDb Contact with users per VO manager. The applications are not know.

7. www.egi.eu EGI-InSPIRE RI-261323 ANSWER TO REQUEST E. Fattibene, mentioned at GAMESS item, directed me to A. Costantini. A.Costantini “The user must contact the person involved with the application. This contact person should be in the DB and should help the user to perform his/her first run on grid.” How user may applied programs mentioned in AppDb …for both GAMESS and MCTDH please refer to A.Constantini that is a supporter for Computational Chemistry applications.

8. www.egi.eu EGI-InSPIRE RI-261323 ANSWER TO REQUEST M. Sterzel - (gaussian VO). I am a member of gaussian VO from 2011. Hence, all issues are resolved or are on the way to be resolved. Personal contacts How user may applied programs mentioned in AppDb At present time the best communications: One person for contact for all applications of computational chemistry and question arisen; Simple registration to VO; Portal for easily running computational chemistry software. At present time the best communications: One person for contact for all applications of computational chemistry and question arisen; Simple registration to VO; Portal for easily running computational chemistry software.

9. www.egi.eu EGI-InSPIRE RI-261323 Why should users to analyze item Applications and tools? To know: What programs are possible to use ?; Is the application to solve unusual problems?; How user may to access the applications?.

10. www.egi.eu EGI-InSPIRE RI-261323 Applications and Tools Search: “All” – 371 matches Search: “Computational chemistry” – 107 matches ( everything with “comput” ) Search: “Computational chemistry” -“Discipline”- “Computational chemistry” – 29 matches ( everything with discipline “Computational chemistry”)

11. www.egi.eu EGI-InSPIRE RI-261323 Applications and Tools Search: “Computational chemistry” Multidisciplinary VOs, BalticGrid project; Multidisciplinary VOs, Cometa consorcium; vo.plgrid.pl VO, computational chemistry disciplines; ?, computational chemistry disciplines;

12. www.egi.eu EGI-InSPIRE RI-261323 Applications and Tools Search: “Computer science and mathematics”, “Others”, “Life science”… How is search work?

13. www.egi.eu EGI-InSPIRE RI-261323 ISSUES I The life sciences comprise the fields of science that involve the scientific study of living organisms, like plants, animals, and human beings, as well as related considerations like bioethics. Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Multidisciplinary refers to knowledge associated with more than one existing academic discipline or profession.

14. www.egi.eu EGI-InSPIRE RI-261323 Computational chemistry Life science Multidisciplinary Investigation of photosynthesis Suggestion Description structureChange VO namesMore keywords hierarcy

15. www.egi.eu EGI-InSPIRE RI-261323 Description ( an example) ID: 150 (Permalink) (EGI Operations Portal link) VO Name: gaussian (gaussian) Discipline: Computational Chemistry Object: phenomena, molecules, crystal, fluid… (interactive) Scope: Global Validated: 2011-05-30 10:24:30 Middlewares: gLite Application software: Gaussian, GAMESS, Dalton (interactive) and related applications Tools: InSilicoLab (if available), Contact Information VO MANAGER Mariusz Sterzel Description: Who can be the member of this VO (requirement for certificate, license requirement, joint work, joint interest and so on); What kind of users ( user of core applications, grid software developer); Homepage ( interactive) - presented an instruction how to registered to this VO if the user is not a member any VO.

16. www.egi.eu EGI-InSPIRE RI-261323 ISSUE II Application is a computer program or the set of software that the end user perceives as a single entity as a tool for a well-defined purpose. (Also called: application program; application software. Why are included projects such as ADAT, Aluri (GISELA) in Applications? Search: Application

17. www.egi.eu EGI-InSPIRE RI-261323 ISSUE III BalticGrid NGI.LT ( LitGrid), gamess VO ? Lithuania BalticGrid NGI.LT ( LitGrid), gamess VO ? Lithuania

18. www.egi.eu EGI-InSPIRE RI-261323 GAMESS Application contact persons: V. Librando (Developer), G. Andronico (Scientific Coordinator) A. Alparone (Developer) Z. Minniti (Developer) M. T. Cambria (Developer) G. M. Perrini (Developer) E. Fattibene (National Representative) M. Sterzel (National Representative)

19. www.egi.eu EGI-InSPIRE RI-261323 ISSUES IV I spent so many time to be a grid user and can not to apply GAMESS for my research…

20. www.egi.eu EGI-InSPIRE RI-261323 “Gaussian VO enables use of commercial chemical package Gaussian on EGI Grid” “At present, three applications are available through the portal: Gaussian, GAMESS, and TURBOMOLE”. (InSilicoLab portal)

21. www.egi.eu EGI-InSPIRE RI-261323 As Summary

22. www.egi.eu EGI-InSPIRE RI-261323 As Summary There is no link between analyzed items; Some information is missing; No information how to access an application; Information is not updated ;

23. www.egi.eu EGI-InSPIRE RI-261323 Suggestions COLLECT THE LAST INFORMATION FOR ACCORDANCE OF PROPOSED SCHEME AND UPDATE AppDb No informatio n how to access an application Informat ion is not updated Some informat ion missing

24. www.egi.eu EGI-InSPIRE RI-261323 Application software There are no link between analyzed item

25. www.egi.eu EGI-InSPIRE RI-261323 APPLICATION CHAI repository could be an example for information provided

26. www.egi.eu EGI-InSPIRE RI-261323 Known program packages ID: 523 (Permalink) Category: Applications Name: Gaussian Description: Ab initio package Disciplines: Computational Chemistry Subdisciplines: Tags: add gaussian gLite Poland vo.plgrid.pl Website (1) VOs: vo.plgrid.pl gaussian Abstract: How to access the program (with emphasis permissions) Related Countries: Poland ? Middleware: gLite Status: Contacts: ( it was discussed before)

27. www.egi.eu EGI-InSPIRE RI-261323 Unknown application software ID: 523 (Permalink) Category: Applications Name: MCTDH Description: Ab initio package Disciplines: Computational Chemistry Subdisciplines: Tags: add gaussian gLite Poland vo.plgrid.pl Website (1) VOs: comphem Abstract: Brief descriptions; How to access the program (with emphasis permission) Aim of accessing: developer or applicant Related Countries: Poland ? Middleware: gLite Status: In production (a meaning any) Contacts: Mariusz Sterzel

28. www.egi.eu EGI-InSPIRE RI-261323 ScalaLife AppDb Aplications Free of charge, simple download The ScalaLife project presents the cross-disciplinary Competence Centre, a "one-stop-shop" for users and developers of Life Science software

29. www.egi.eu EGI-InSPIRE RI-261323 ScalaLife Possibility to use offered resources HPC resources @ LRZ (Munich): Generally, only users from Bavarian universities will obtain such an account from the Master User. HPC resources @ PDC (Stockholm): You need to be on the members list of this project, so PDC will contact the P.I. (owner) of the project for confirmation to add you to the member list. ( Visby project – find a professor) HPC resources @ OeRC (Oxford): OSC is open to all researchers at the University of Oxford. Second possibility – to be a visitor of Oxford University.

30. www.egi.eu EGI-InSPIRE RI-261323 CHAIN repository Regional Grid infrastructures available outside Europe and developed in the context of projects funded by the European Commission. For the applications deployed on the European Grid Infrastructure, visit the EGI Application Database

31. www.egi.eu EGI-InSPIRE RI-261323 CHAIN REPOSITORY Applications do not mentioned in AppDB, but mentioned in CHAIN Ab initio Cal ( VASP ) - In AppDB, the application is mentioned as software required; APBS - Application for modeling of biomolecular solvatation (Life science); CATIVIC NWChem - request of EGI.eu user ( BalticGrid partner from Belarus); Turbomole - old information, it is not included in the list of gaussian VO. Applications mentioned in both AppDb and CHAIN Search: ”Computational chemistry” USER FRIENDLY INTERFACE

32. www.egi.eu EGI-InSPIRE RI-261323 EUASIA Grid Build a EuroAsian Grid community by identifying and aggregating new and existing user communities into a virtual Grid-based research space. AutoDock – Biomedicine/Molecular Biology GAP – New grid Services and Tools GVSS2 – Grid Virtual Screening service GVSS - Biomedicine/Drug discovery gWRF- climate and weather simulation GVSS=GVSS2 ???

33. www.egi.eu EGI-InSPIRE RI-261323 EUMedGrid EUMEDGRID-Support project identifies three categories of applications and for each of them there is a dedicated area: Application RegistryApplication Registry, HEP Applications, Tools Portfolio.HEP ApplicationsTools Portfolio GAMESS application is missed. EUMedGrid include GAMESS application, but it is not mentioned in AppDB.

34. www.egi.eu EGI-InSPIRE RI-261323 SCIENCE GATEWAY PORTALS Tools identified researchers Service Providers COGITO-MED Science Gateway EUMEDGRID Science Gateway GARR Science Gateway ( registration list absent) GILDA t-Infrastructure portal ( is not necessary to registre) Science Gateway to IGI KLIOS Science Gateway RICeVI portal (in italian) SPECIAL portal ViralGrid Science Gateway Have not “Identifity Federation” EGI.eu; Possible registration “none” – restricted permit Indentity Federations: GRIDP, GARR-IDEM, GRNET-AAI, EDUGAIN, CARSI

35. www.egi.eu EGI-InSPIRE RI-261323