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. 2014 Jul 24;54(8):2190–2199. doi: 10.1021/ci400741u

Table 4. Detailed Values Behind the RDFs in Figure 2a.

graphic file with name ci-2013-00741u_0008.jpg

a

Both ρo and ρe depend on the volume of the simulation box; this drops out and makes each g(r) = no(r)/ne(r). The values in this table have been rounded; the g(r) in the figures are the exact values. Dashed horizontal line indicates the maxima in g(r).

b

Values for ne(r) are based on the volume of the count sphere, the number of solvent in the whole box, and size of the whole box during the simulation.