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. Author manuscript; available in PMC: 2015 Nov 10.
Published in final edited form as: J Comput Chem. 2014 Jun 12;35(22):1621–1629. doi: 10.1002/jcc.23655

Figure 1.

Figure 1

Formation of a solute in water. A solute element p is transferred from bulk water (site i′) to its final position (i) in the growing solute, while water w is moved from i to i′. Site j at a distance r from i is occupied by solute; sites k and k′ contain water with occupancies sk ≤ 1 and sk = 1; likewise for q and q′; si and sj are assumed to be unity.