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. Author manuscript; available in PMC: 2012 Aug 16.
Published in final edited form as: Mol Simul. 2012 Jul 4;38(8-9):671–681. doi: 10.1080/08927022.2012.671942

Figure 4.

Figure 4

From atomistic to CG water. (A) Snapshot taken from a MD simulation showing the tetrahedral hydrogen-bonding network of water with hydrogen bonds indicated by dashed lines. (B) The location of CG beads in the model with explicit CG bonds shown as dark dashed lines and non-bonded interactions shown as transparent dashed lines. (C) Structural organization of WT4 in the bulk solution taken from a MD snapshot. Red planes highlight the tetrahedrality between WT4 groups. (D) A single WT4 group in which the grey beads represent the positively charged groups and the red beads represent the negatively charged groups. Reproduced with permission from the Journal of Chemical Theory and Computation [66].