The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

The multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B 109, 2469 (2005);J. Chem. Phys. 123, 134105 (2005)] employs a variational principle to determine an interaction potential for a CG model from simulations of an atomically detailed model of the same system. The...

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Main Authors: Noid, W. G., Liu, Pu, Wang, Yanting, Chu, Jhih-Wei, Ayton, Gary S., Izvekov, Sergei, Andersen, Hans C., Voth, Gregory A.
Formato: Artigo
Idioma:Inglês
Publicado: American Institute of Physics 2008
Assuntos:
Theoretical Methods and Algorithms
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2671180/
https://ncbi.nlm.nih.gov/pubmed/18601325
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2938857
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