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. Author manuscript; available in PMC: 2015 Nov 3.
Published in final edited form as: J Chem Theory Comput. 2014 Mar 11;10(3):1150–1163. doi: 10.1021/ct400988e

Figure 2.

Figure 2

Dipole moment distributions for the TIP3P-FQ2 and SPC-FQ2 water models (inset). For the TIP3P-FQ2 model the distributions were obtained using an integration step of 0.2 fs and flexible bonds (continuous black line), 0.2 fs and rigid bonds (red dashed line), 1.0 fs (dot-dashed blue line). The dipole moment value for a fixed charge TIP3P water molecule with fixed charges is 2.35 D (purple vertical line). For the SPC-FQ2, see inset on the right, model the distribution (orange dashed line) was obtained using a fixed geometry and a time step of 1.0 fs; the dipole moment value for a fixed charge SPC water molecule is 2.27 D (green vertical line).