Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA.

Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA.

We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E bulk water and more complex water-methanol mixture...

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Bibliographic Details
Main Authors: S Y Mashayak, Mara N Jochum, Konstantin Koschke, N R Aluru, Victor Rühle, Christoph Junghans
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2015-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC4507862?pdf=render

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