Standardisation and databasing of ab-initio and classical simulations

September 18, 2008 to September 19, 2008

Location : CECAM-ETHZ, Zurich, Switzerland  [where to go...]
   Map of the ETH Honggerberg campus

Details	Participants	Abstracts	Files
Restart and archive data in CPMD and CP2K Juerg Hutter A Data Model for ab‐initio Quantum Chemistry Elda Rossi CML and Computational Chemistry Peter Murray-Rust Data representations, databases and management of scientific data: the Cambridge experiences Martin Dove Data standarisation around SIESTA Emilio Artacho DeciQ: Code interoperability in Computational Quantum Chemistry Lukasz Miroslaw ETSF I/O and NetCDF framework to share ab initio data Alain Jacques XML Schema for First‐Principles Molecular Dynamics Simulation Data Francois Gygi Standardising and Databasing Biomolecular Simulations: some UK experiences Charles Laughton XMLDir library in ab‐initio band structure codes Anton Kozhevnikov The Q5Cost library and format. A road toward interoperability in Quantum Chemistry Antonio Monari Visualization issues for chemistry data Mario Valle Data archiving in the ALPS project Matthias Troyer ESPResSo ‐ An Extensible Simulation Package for Research on Soft matter Torsten Stuehn ESPResSo++ and the databasing needs of soft matter simulations Jonathan Halverson Data models for GEMS: a Grid Enabled Molecular Simulator Sergio Rampino