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10.06.2010 Sandra Gesing Eberhard-Karls-Universität Tübingen Requirements on a portal for MoSGrid (Molecular Simulation.

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Presentation on theme: "10.06.2010 Sandra Gesing Eberhard-Karls-Universität Tübingen Requirements on a portal for MoSGrid (Molecular Simulation."— Presentation transcript:

1 Sandra Gesing Eberhard-Karls-Universität Tübingen Requirements on a portal for MoSGrid (Molecular Simulation Grid) 1st P-GRADE Portal User COmmunity WOrkshop

2 Sandra Gesing - Requirements on a portal for MoSGrid – Outline Molecular Simulations Users MoSGrid User interfaces Architecture Requirements

3 Sandra Gesing - Requirements on a portal for MoSGrid – 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

4 Sandra Gesing - Requirements on a portal for MoSGrid – Molecular Simulations

5 Sandra Gesing - Requirements on a portal for MoSGrid – Users Sophisticated tools and algorithms available Scientists with different computational background Need of self-explanatory and intuitive user interfaces ⇒ Portals

6 Sandra Gesing - Requirements on a portal for MoSGrid – Unifying Diversity acatttctac caacagtgga tgaggttgtt ggtctatgtt ctcaccaaat ttggtgttgt cagtctttta aattttaacc tttagagaag agtcatacag tcaatagcct tttttagctt gaccatccta atagatacac agtggtgtct cactgtgatt ttaatttgca ttttcctgct gactaattat gttgagcttg ttaccattta gacaacttca ttagagaagt gtctaatatt taggtgactt gcctgttttt ttttaattgg gatcttaatt tttttaaatt attgatttgt aggagctatt tatatattct ggatacaagt tctttatcag atacacagtt tgtgactatt ttcttataag tctgtggttt ttatattaat gtttttattg atgactgttt tttacaattg tggttaagta tacatgacat aaaacggatt atcttaacca ttttaaaatg taaaattcga tggcattaag tacatccaca atattgtgca actatcacca ctatcatact ccaaaagggc atccaatacc cattaagctg tcactcccca atctcccatt ttcccacccc tgacaatcaa taacccattt tctgtctcta tggatttgcc tgttctggat attcatatta atagaatcaa Slide copied from: Stuart Owen „Workflows with Taverna“

7 Sandra Gesing - Requirements on a portal for MoSGrid – MoSGrid Molecular 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

8 Sandra Gesing - Requirements on a portal for MoSGrid – 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

9 Sandra Gesing - Requirements on a portal for MoSGrid – MoSGrid

10 Sandra Gesing - Requirements on a portal for MoSGrid – 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

11 Sandra Gesing - Requirements on a portal for MoSGrid – User interface - Gaussian

12 Sandra Gesing - Requirements on a portal for MoSGrid – User interface - Gromacs

13 Sandra Gesing - Requirements on a portal for MoSGrid – Requirements Liferay Integration of UNICORE 6 Grid middleware Workflow engine 3G Bridge for BES? Repository of molecules and receipes Workflow editor as applet?

14 Sandra Gesing - Requirements on a portal for MoSGrid – Thank you for your attention.


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