Reaction and Local Equilibration

The reaction for stractural diffusion involves replacing the bond-stretching (harmonic) interaction of the 0 -H of the reactant HsO with a non-bonded interaction while the reverse switch is made for the reactant 0(H20) and the H. Then the proton is moved along the 0 0 axis such that the ratio of 0 -H and O-H distances are the same in the product molecules as they were in the reactant molecules. 

The stmctural component of the objective function, Ag r), is given by the following equation. 

PCF between the atoms i and j in an analogous non-reactive simulation. Certainly, other more sophisticated loeal equilibration teeh-niques are possible, but as of now we have explored only these two options. 

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