Web- And cloud-based software infrastructure for materials design

Janos Sallai, Gergely Varga, Sara Toth, Christopher Iacovella, Christoph Klein, Clare McCabe, Akos Ledeczi, Peter T. Cummings

Research output: Contribution to journalConference articlepeer-review

7 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations play an important role in materials design. However, the effective use of the most widely used MD simulators require significant expertise of the scientific domain and deep knowledge of the given software tool itself. In this paper, we present a tool that offers an intuitive, component-oriented approach to design complex molecular systems and set up initial conditions of the simulations. We integrate this tool into a web- And cloud-based software infrastructure, called MetaMDS, that lowers the barrier of entry into MD simulations for practitioners. The web interface makes it possible for experts to build a rich library of simulation components and for ordinary users to create full simulations by parameterizing and composing the components. A visual programming interface makes it possible to create optimization workflows where the simulators are invoked multiple times with various parameter configurations based on results of earlier simulation runs. Simulation configurations including the various parameters, the version of tools utilized and the results are stored in a database to support searching and browsing of existing simulation outputs and facilitating the reproducibility of scientific results.

Original languageEnglish
Pages (from-to)2034-2044
Number of pages11
JournalProcedia Computer Science
Volume29
DOIs
Publication statusPublished - 2014
Event14th Annual International Conference on Computational Science 2014 - Cairns, Australia
Duration: 10 Jun 201412 Jun 2014

Keywords

  • Code generation
  • Modeling
  • Molecular dynamics simulation
  • Scientific workflows

ASJC Scopus subject areas

  • Computer Science(all)

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