Literature DB >> 19603966

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

Vinod Krishna1, Will G Noid, Gregory A Voth.   

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.

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Year:  2009        PMID： 19603966      PMCID： PMC2721766          DOI： 10.1063/1.3167797

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


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