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Time reversible molecular dynamics algorithms with holonomic bond constraints in the NPH and NPT ensembles using

Trond Ingebrigtsen1, Ole J Heilmann, Søren Toxvaerd

  • 1Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark. trond@ruc.dk

The Journal of Chemical Physics
|April 29, 2010
PubMed

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