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DOE OSTI · 1221673

Relative entropy and optimization-driven coarse-graining methods in VOTCA

Mashayak, S. Y.·Jochum, Mara N.·Koschke, Konstantin·Aluru, N. R.·Rühle, Victor·Junghans, Christoph·Huang, Xuhui
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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.We have also added a parallel analysis framework to improve the computational efficiency of the coarse-graining process.

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74 ATOMIC AND MOLECULAR PHYSICSalgorithmsentropymethanoloptimizationpotential energyreflectionsimulation and modelingthermodynamics

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Mashayak, S. Y., Jochum, Mara N., Koschke, Konstantin, Aluru, N. R., Rühle, Victor, Junghans, Christoph, Huang, Xuhui. 2015-07-20. Relative entropy and optimization-driven coarse-graining methods in VOTCA. https://doi.org/10.1371/journal.pone.0131754

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