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. Author manuscript; available in PMC: 2011 Mar 9.
Published in final edited form as: J Chem Theory Comput. 2010 Mar 9;6(3):607–624. doi: 10.1021/ct900460m

Figure 2.

Figure 2

Modified water potential. (a) Schematic illustration of Lennard-Jones parameters for SPC/E water. Lennard-Jones radii, σ/2, are illustrated by white circles. The radius on the right hand hydrogen corresponds to that of Pettitt and Rossky43 while the left hand hydrogen radius is from eqs 21 and 22. (b) Perturbation of water-water Lennard-Jones potential due to the hydrogen potential. The maximum perturbation (solid line) is for two waters with hydrogens aligned. The case of hydrogen bonding is given by the long-dashed line while the original potential is given by the short dashed line. HH (dot-dashed line) and OH (dotted line) interactions are a result of the new parameters. (c) Angle dependent water-water interaction. The second water is oriented such that a hydrogen is always pointing towards the central water. The solid and long dashed arrows correspond to the solid and long-dashed lines in (b). Contour lines are spaced 0.02 kcal/mol apart.