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SimDB: A Problem Solving Environment for Molecular Dynamics Simulation and Analysis
KTH, School of Computer Science and Communication (CSC), Centres, Centre for High Performance Computing, PDC. (Parallelldatorcentrum)
2000 (English)Conference paper, Published paper (Refereed)
Abstract [en]

The design of a software environment, SimDB, for molecular dynamics simulation and analysis is presented as an example of virtual laboratories enabled by high-speed networks connecting substantial computing and storage resources with more modest local compuation and visualization resources available to research groups. SimDB includes large-scale, dynamic, distributed data repositories. The simulated data sets, trajectories, are usually interpreted through reduced data sets, processed data sets, calculated by analysis functions. Both trajectory data and processed data are saved, but in differnt data bases, with processed data bases having several smaller objects for each trajectory. A browser based user interface with a well defined API allows for a wide array of analysis functions. Analysis functions are executed only if the requested analysis result is not available. The ability to incorporate user defined functions is a critical feature of SimDB.

Place, publisher, year, edition, pages
2000. 321-329 p.
National Category
Computer and Information Science
Identifiers
URN: urn:nbn:se:kth:diva-63845OAI: oai:DiVA.org:kth-63845DiVA: diva2:482832
Conference
Proceedings of ISThmus 2000: Resarch and devolepment for the information society
Note
NR 20140805Available from: 2012-01-24 Created: 2012-01-24Bibliographically approved

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