FLUCTUATING CHARGE MODELS FOR MOLECULAR SIMULATIONS

Columbia Univ New York Morningside, New York NY

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Abstract

Wehavedevelopedmodelsformolecularsimulationinwhich charges are allowed to fluctuate in response to the applied electric field of the environment. We have developed a model for bulk water which reproduces experimental data quite well. We are currently working on extending the model to complex solutes, and we intend to utilize quantum chemical input data.