10.06.2010
Sandra [email protected]
Eberhard-Karls-Universität Tübingen
Requirements on a portal for MoSGrid
(Molecular Simulation Grid)
1st P-GRADE Portal User COmmunity WOrkshop
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 2
Outline• Molecular Simulations• Users• MoSGrid• User interfaces• Architecture• Requirements
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 3
Molecular Simulations• Computational techniques• Predicting many useful functional properties of chemicals and materials
• Thermodynamic properties• Thermochemical properties • Spectroscopic properties • Mechanical properties • Transport properties • Morphological information
• Diverse fields of applications, e.g. drug design
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 4
Molecular Simulations
http://www.nmr.chem.uu.nl/haddock2.0/movies/cg1.html
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 5
Users• Sophisticated tools and algorithms available• Scientists with different computational background• Need of self-explanatory and intuitive user
interfaces⇒ Portals
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 6
Unifying Diversity
12181 acatttctac caacagtgga tgaggttgtt ggtctatgtt ctcaccaaat ttggtgttgt 12241 cagtctttta aattttaacc tttagagaag agtcatacag tcaatagcct tttttagctt 12301 gaccatccta atagatacac agtggtgtct cactgtgatt ttaatttgca ttttcctgct 12361 gactaattat gttgagcttg ttaccattta gacaacttca ttagagaagt gtctaatatt 12421 taggtgactt gcctgttttt ttttaattgg gatcttaatt tttttaaatt attgatttgt 12481 aggagctatt tatatattct ggatacaagt tctttatcag atacacagtt tgtgactatt 12541 ttcttataag tctgtggttt ttatattaat gtttttattg atgactgttt tttacaattg 12601 tggttaagta tacatgacat aaaacggatt atcttaacca ttttaaaatg taaaattcga 12661 tggcattaag tacatccaca atattgtgca actatcacca ctatcatact ccaaaagggc 12721 atccaatacc cattaagctg tcactcccca atctcccatt ttcccacccc tgacaatcaa 12781 taacccattt tctgtctcta tggatttgcc tgttctggat attcatatta atagaatcaa
Slide copied from: Stuart Owen „Workflows with Taverna“
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 7
MoSGridMolecular Simulation Grid (D-Grid project)Goal • Providing users with Grid services for molecular simulation tools and docking via a portal
• Implementation of high-performance computing• Workflows• Annotations of results• Data mining• Use of the D-Grid-infrastructure
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 8
MoSGrid - Partners• Universität zu Köln• Eberhard-Karls-Universität Tübingen• Universität Paderborn• Konrad-Zuse-Zentrum für Informationstechnik Berlin• Technische Universität Dresden• Bayer Technology Services GmbH, Leverkusen• Origines GmbH, Martinsried• GETLIG&TAR, Falkensee• BioSolveIT, Sankt Augustin• COSMOlogic GmbH&Co. KG, Leverkusen
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 9
MoSGrid
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 10
Architecture
P-Grade portal(integrated workflow editor)
Hardware(local, internet or
integrated in a Grid or Cloud infrastructure)
Grid middleware(Unicore 6)
RepositoryServices
Batch system
Workflow engine Repository
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 11
User interface - Gaussian
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 12
User interface - Gromacs
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 13
Requirements• Liferay
• Integration of UNICORE 6 • Grid middleware• Workflow engine• 3G Bridge for BES?
• Repository of molecules and receipes
• Workflow editor as applet?
Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 14
Thank you for your attention.