An Eclipse-based environment for molecular simulation

  • Authors:

  • Henrique F. Bucher;Andrew J. Schultz;David A. Kofke

  • Affiliations:

  • University at Buffalo, Buffalo, NY;University at Buffalo, Buffalo, NY;University at Buffalo, Buffalo, NY

  • Venue:
  • eclipse '05 Proceedings of the 2005 OOPSLA workshop on Eclipse technology eXchange
  • Year:
  • 2005

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Abstract

Etomica is an extensible framework for conducting molecular simulations, and it comprises an API and a graphical IDE based on the Eclipse framework. It is written almost entirely in Java, and presently comprises about 1200 classes. In this paper we describe the general structure of the Etomica API, and discuss how we have integrated it into the Eclipse framework. Topics discussed include the design of the simulation framework and the handling of OpenGL graphics that permit real-time visualization of the simulations.