Home // COLLA 2014, The Fourth International Conference on Advanced Collaborative Networks, Systems and Applications // View article

Enabling Cross-Domain Collaboration in Molecular Dynamics Workflows

Authors:
Gergely Varga
Christopher R Iacovella
Janos Sallai
Clare McCabe
Akos Ledeczi
Peter T Cummings

Keywords: Simulation; Metaprogramming; Online collaboration; Programming abstractions.

Abstract:
Molecular dynamics (MD) simulation is used increasingly often for materials design to reduce the costs associated with the pure experimental approach. Complex MD simulations are, however, notoriously hard to set up. It requires expertise in several distinct areas, including the peculiarities of a particular simulator tool, the chemical properties of the family of materials being studied, as well as in general C/C++ or Python programming. In this paper, we describe how MetaMDS, a web-based collaborative environment, allows experts of different domains to work together to create building blocks of MD simulations. These building blocks, capturing domain-specific knowledge at various levels of abstraction, are stored in a repository, and are shared with other users, who can reuse them to build complex simulation workflows. This approach has the potential to boost productivity in chemical and materials science research through separating concerns and promoting reuse in MD workflows.

Pages: 41 to 47

Copyright: Copyright (c) IARIA, 2014

Publication date: June 22, 2014

Published in: conference

ISSN: 2308-4227

ISBN: 978-1-61208-351-3

Location: Seville, Spain

Dates: from June 22, 2014 to June 26, 2014