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. Author manuscript; available in PMC: 2012 Oct 11.
Published in final edited form as: J Chem Theory Comput. 2011 Oct 11;7(10):3346–3353. doi: 10.1021/ct2000843

Figure 5.

Figure 5

Density and orientational order parameter, Q, of water within cylindrical shells of 1 Å width around the 3f3 and 3f5 (red); 2f1 (blue); other 2-fold, 3-fold and 5-fold symmetry axes of icosahedron shell of water and an arbitrary axis through spherical shell of water (black). (a) The density of water at X Å is calculated from the average number of water molecules between X − 0.5 Å and X + 0.5 Å over the simulation time period for X from 0.5 Å to 9.5 Å in 1 Å intervals. (b) 〈Q〉 within a cylindrical shell of 1 Å width is calculated by averaging Q of individual waters within the shell over the simulation time period.