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. 2011 Apr 1;134(13):134501. doi: 10.1063/1.3569563

Figure 4.

Figure 4

Electrostatic potential around a water molecule parallel (top) and perpendicular (bottom) to the plane of the molecule for (a) the electron density for QM∕4MM, (b) a multipole expansion to the octupole for QM∕4MM, (c) TIP4P∕2005, and (d) TIP5P. Horizontal and vertical range from –6 to + 6 atomic units, contours from –0.1 to 0.1 at an interval of 0.01 au with positive contours in blue and negative in red, and the potential within 0.90 Å of the oxygen or 0.37 Å of either hydrogen is set equal to zero. Gray circles at 1.4 and 2.8 Å from the oxygen.