Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining.

Abstract

The multiscale coarse-graining (MS-CG) method obtains CG interactions from atomistic configurations, as demonstrated previously for a variety of soft matter and biological systems. In this article, recent advances in MS-CG algorithms are described, and a recently developed computer program MSCGFM for MS-CG calculations is introduced. The algorithms enhance… (More)
DOI: 10.1021/ct900643r

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