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Fitting coarse-grained distribution functions through an iterative force-matching method
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10.1063/1.4811667
/content/aip/journal/jcp/139/12/10.1063/1.4811667
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/12/10.1063/1.4811667
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Coarse-grained water radial distribution functions from the atomistic force field (black), the MS-CG method (red), and the iterative force matching method (green), respectively. The iterative force matching result is after two iterations.

Image of FIG. 2.
FIG. 2.

The coarse-grained forces (a) and the potentials (b) for the water-water interaction. The iterative force matching curves are in black, while the MS-CG results are in red.

Image of FIG. 3.
FIG. 3.

Comparison between the coarse-grained water potentials (a) and the radial distribution functions (b) from different interpolation methods. (a) The two potential curves for the two B-spline values 6 (red) and 10 (green) are almost identical, which are slightly different from the linear spline data (black). The radial distribution functions from linear (black) and B-spline (red) interpolations are very similar.

Image of FIG. 4.
FIG. 4.

Three-body angular distributions for the coarse-grained water from the atomistic force field (black), the MS-CG method (red), and the iterative force matching method (green), respectively. The iterative force matching result is after two iterations.

Image of FIG. 5.
FIG. 5.

Coarse-grained radial distribution functions and potentials for the water-methanol mixture. The MS-CG curves are in red, while the iterative force matching curves are in green. The atomistic radial distribution functions are also plotted in the upper figures in black, which are roughly identical to the iterative results.

Image of FIG. 6.
FIG. 6.

Coarse-graining scheme for three-site hexane. The molecule is divided into three coarse-grained sites, while for the data in Fig. 7 the three sites locate at the three carbon atoms as shown here in blue spheres. The data in Fig. 8 correspond to the coarse-grained mapping with three coarse-grained sites at the center of mass locations. The coarse-grained molecule has two bonds and one angle.

Image of FIG. 7.
FIG. 7.

Angular distributions from the atomistic force field (black), the MS-CG method (red), and the iterative force matching method (green). The atomistic and iterative curves are very similar. Refer to Fig. 6 for the coarse-graining scheme.

Image of FIG. 8.
FIG. 8.

Angular distributions from the atomistic force field (black), the MS-CG method (red), and the iterative force matching method (green). Refer to Fig. 6 for the coarse-graining scheme.

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/content/aip/journal/jcp/139/12/10.1063/1.4811667
2013-07-09
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fitting coarse-grained distribution functions through an iterative force-matching method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/12/10.1063/1.4811667
10.1063/1.4811667
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