Large scale distributed data repository: design of a molecular dynamics trajectory database

The design of a molecular dynamics trajectory database is presented as an e xample of the organization of large-scale dynamic distributed repositories for scientific data. Large scientific datasets are usually interpreted thro ugh reduced data calculated by analysis functions. This allows a database a rchitecture in which the analyzed datasets, that are kept in addition to th e raw datasets, are transferred to a database user. A flexible user interfa ce with a well defined Application Program Interface (API) allows for a wid e array of analysis functions and the incorporation of user defined functio ns is a critical part of the database design. An analysis function is execu ted only when the requested analysis result is not available from an earlie r request. A prototype implementation used to gain initial practical experi ences with performance and scalability is presented. (C) 1999 Elsevier Scie nce B.V. All rights reserved.