Web- and Cloud-based Software Infrastructure for Materials Design
Year: 2014
Type: conference-paper
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.
Source: Procedia Computer Science
Authors: Janos Sallai, Gergely Varga, Sara Toth, Christopher Iacovella, Christoph Klein, Clare McCabe, Akos Ledeczi, Peter T. Cummings
Institution: Vanderbilt University
Language: English
Subfield: Information Systems and Management
Field: Decision Sciences
Domain: Social Sciences
Open Access status: diamond
OpenAlex ID: W2072498743