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A Test Set for Molecular Dynamics Algorithms (2002)  (Make Corrections)  
Eric Barth, Benedict Leimkuhler, Sebastian Reich



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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 ... (Update)

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BibTeX entry:   (Update)

@misc{ barth-test,
  author = "Eric Barth and Benedict Leimkuhler and Sebastian Reich",
  title = "A Test Set for Molecular Dynamics Algorithms",
  url = "citeseer.ist.psu.edu/barth02test.html" }
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http://www.cwi.nl/cwi/projects/IVPtestset
http://www.math.lsa.umich.edu/zduan/math/
http://bmbiris.bmb.uga.edu/wampler/8200/using-ff/mmrefs.html
http://www.amber.ucsf.edu/amber/

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