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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit

H Lee Woodcock1, Wenjun Zheng, An Ghysels

  • 1Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, USA. hlwood@nih.gov

The Journal of Chemical Physics
|December 10, 2008
PubMed

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