Abstract
A method for obtaining approximate electrostatic free energy differences with molecular dynamics or Monte Carlo computer simulations is developed, which yields results that fall within 1 or 2 kcal/mol of those obtained from the corresponding thermodynamic integration calculations, while consuming less than half of the computer time. The method is based on the fact that, in most systems whose reactant and product states differ only in the charges assigned to the atoms, a linear response is observed as one state is transformed into the other. In other words, the transformation from reactant state to product state (or vice versa) may be thought of as the gradual application of a perturbation that the system responds to linearly
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