Coarse-graining, systematic

The coarse-graining approach is commonly used for thermodynamic properties whereas the systematic or random sampling methods are appropriate for static structural properties such as the radial distribution function. 

So far, CG approaches offer the most viable route to the molecular modeling of self-organization phenomena in hydrated ionomer membranes. Admittedly, the coarse-grained treatment implies simplifications in structural representation and in interactions, which can be systematically improved with advanced force-matching procedures however, it allows simulating systems with sufficient size and sufficient statishcal sampling. Structural correlations, thermodynamic properties, and transport parameters can be studied. 

Lu, L., Voth, G.A. Systematic coarse-graining of a multicomponent lipid bilayer. J. Phys. Chem. B 2009,113,1501-10. 

Another systematic way to coarse grain a function/(r) is to express it as a truncated version of its Fourier transform... 

Here sampling is made every 3 h over a period of 24 hours and the line connecting the results has been added to aid the eye. Alternatively, we may perform coarse graining in the spirit of Eq. (1.180) using time intervals of, say, Az = 72 = 1 h, which will lead to a smoother display. The systematic trend shows the high and low traffic volumes at different times of day. 

Fig. 6 Plot of membrane tension t as a function of dilation for a wide range of copolymer amphiphiles as extracted from MD simulations. The computational models, derived from systematic coarse-graining (black symbols), show nearly the same dilational behavior marked by the solid line. The slope of the line, ka, is very close to experimental measurements performed on giant vesicles 0colored symbols). Experimental data for a dimyristoyl phosphatidylcholine lipid membrane are also shown. The point of membrane lysis as observed experimentally for selected lipid and polymersome systems is also shown in the plot with green and red stars, respectively. Reprinted by permission from Macmillan Publishers Ltd Nature Materials, Ref. [85], copyright (2004)...

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