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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2015
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4507862/ https://www.ncbi.nlm.nih.gov/pubmed/26192992 http://dx.doi.org/10.1371/journal.pone.0131754 |