A Test Set for Molecular Dynamics Algorithms

  • Eric Barth
  • Benedict Leimkuhler
  • Sebastian Reich
Conference paper

DOI: 10.1007/978-3-642-56080-4_4

Part of the Lecture Notes in Computational Science and Engineering book series (LNCSE, volume 24)
Cite this paper as:
Barth E., Leimkuhler B., Reich S. (2002) A Test Set for Molecular Dynamics Algorithms. In: Schlick T., Gan H.H. (eds) Computational Methods for Macromolecules: Challenges and Applications. Lecture Notes in Computational Science and Engineering, vol 24. Springer, Berlin, Heidelberg

Abstract

This article describes a collection of model problems for aiding numerical analysts, code developers and others in the design of computational methods for molecular dynamics (MD) simulation. Common types of calculations and desirable features of algorithms are surveyed, and these are used to guide selection of representative models. By including essential features of certain classes of molecular systems, but otherwise limiting the physical and quantitative details, it is hoped that the test set can help to facilitate cross-disciplinary algorithm and code development efforts.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • Eric Barth
    • 1
  • Benedict Leimkuhler
    • 2
  • Sebastian Reich
    • 3
  1. 1.Department of Mathematics and Computer ScienceKalamazoo CollegeKalamazooUSA
  2. 2.Department of Mathematics and Computer ScienceUniversity of LeicesterLeicesterUK
  3. 3.Department of MathematicsImperial CollegeLondonUK

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