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

SY Mashayak and MN Jochum and K Koschke and NR Aluru and V Ruhle and C Junghans, PLOS ONE, 10, e0131754 (2015).

DOI: 10.1371/journal.pone.0131754

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.

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