4.7 Article

The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures

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JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 2, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.3167797

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  1. National Science Foundation [CHE-0628257]
  2. National Institutes of Health [5 F32 GM076839-02]

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This work develops a method for the construction of multiscale coarse-grained (MS-CG) force fields at different temperatures based on available atomistic data at a given reference temperature. The validity of this theory is demonstrated numerically by applying it to construct MS-CG models of the Lennard-Jones liquid and simple point charge water model systems. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3167797]

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