Article2013

MOSAIC: A Data Model and File Formats for Molecular Simulations

39 citations0/0 files storedJournal of Chemical Information and Modeling

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Scientific Computing and Data Management Research Data Management Practices Advanced Physical and Chemical Molecular Interactions

Abstract

The MOlecular SimulAtion Interchange Conventions (MOSAIC) consist of a data model for molecular simulations and of concrete implementations of this data model in the form of file formats. MOSAIC is designed as a modular set of specifications, of which the initial version covers molecular structure and configurations. A reference implementation in the Python language facilitates the development of simulation software based on MOSAIC.

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2011Reproducible Research in Computational Science 2010Computational science: ...Error 2013Troubling Trends in Scientific Software Use 2013Two Failures to Replicate High-Performance-Goal Priming Effects 2014H5MD: A structured, efficient, and portable file format for molecular data

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