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

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.

DOI: 10.1371/journal.pone.0131754

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Cite this paper

@inproceedings{Mashayak2015RelativeEA, title={Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA}, author={S Y Mashayak and Mara N. Jochum and Konstantin Koschke and Narayan R. Aluru and Victor R{\"{u}hle and Christoph Junghans and Xuhui Huang}, booktitle={PloS one}, year={2015} }