Coarse-graining molecular dynamics models using an extended Galerkin projection method
نویسندگان
چکیده
منابع مشابه
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 companion paper proved that, if no restrictions regarding the form of the CG interaction potent...
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ژورنال
عنوان ژورنال: International Journal for Numerical Methods in Engineering
سال: 2014
ISSN: 0029-5981
DOI: 10.1002/nme.4664