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...

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Detalles Bibliográficos
Autores principales: Mashayak, S. Y., Jochum, Mara N., Koschke, Konstantin, Aluru, N. R., Rühle, Victor, Junghans, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2015
Materias:
Research Article
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

Internet

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

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