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

Vinod Krishna, Will G. Noid, Gregory A. Voth

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Abstract

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.

Original languageEnglish (US)
Article number024103
JournalJournal of Chemical Physics
Volume131
Issue number2
DOIs
StatePublished - 2009

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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