10.06.2010

Sandra Gesingsandra.gesing@uni-tuebingen.de

Eberhard-Karls-Universität Tübingen

Requirements on a portal for MoSGrid

(Molecular Simulation Grid)

1st P-GRADE Portal User COmmunity WOrkshop

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Outline• Molecular Simulations• Users• MoSGrid• User interfaces• Architecture• Requirements

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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

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Molecular Simulations

http://www.nmr.chem.uu.nl/haddock2.0/movies/cg1.html

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Users• Sophisticated tools and algorithms available• Scientists with different computational background• Need of self-explanatory and intuitive user

interfaces⇒ Portals

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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“

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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

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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

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MoSGrid

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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

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User interface - Gaussian

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User interface - Gromacs

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Requirements• Liferay

• Integration of UNICORE 6 • Grid middleware• Workflow engine• 3G Bridge for BES?

• Repository of molecules and receipes

• Workflow editor as applet?

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Thank you for your attention.