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

S Y Mashayak, Mara N Jochum, Konstantin Koschke, N R Aluru, Victor Rühle and Christoph Junghans

PLOS ONE, 2015, vol. 10, issue 7, 1-20

Abstract: 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 systems. The CG potentials obtained from both methods are then evaluated by comparing the pair distributions from the coarse-grained to the reference atomistic simulations. In addition to the newly implemented methods, we have also added a parallel analysis framework to improve the computational efficiency of the coarse-graining process.

Date: 2015
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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0131754

DOI: 10.1371/journal.pone.0131754

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