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. Author manuscript; available in PMC: 2012 Nov 30.
Published in final edited form as: J Comput Chem. 2011 Aug 27;32(15):3253–3263. doi: 10.1002/jcc.21909

Figure 3.

Figure 3

Soft-core pair potential energy curves between two atoms as a function of distance. The curve shape changes according to λ. The hydrogen atoms of TIP4PEW do not have a LJ potential. In this case, the LJ potential of the oxygen atom was used instead but the distance was offset by the bond length of the hydrogen and the oxygen atoms. (rs =OH-distance). (See Equation 14 and main text)