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| - D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from QuantumMechanics/Molecular Mechanics Simulations
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| - A scheme is proposed for calculating electrostatic potential (ESP) derived charges from mixed quantummechanics/ molecular mechanics (QM/MM) molecular dynamics simulations. These charges are fitted to theelectrostatic field due to the quantum charge density evaluated on the MM atoms close to the QM system andare restrained to the corresponding Hirshfeld value by a quadratic penalty function. The D-RESP chargesestimated by this procedure reproduce the field due to the charge density polarized by the environment andcan be obtained as a function of time along a finite temperature molecular dynamics trajectory with essentiallyno computational overhead with respect to a standard QM/MM calculation. The fluctuation of the D-RESPvalues in a finite temperature run provide information about the importance of polarization effects and thusallow for a direct comparison of the relative performance of polarizable versus non polarizable point chargemodels. Moreover, the D-RESP charges estimated by this procedure can be used as a simple and straightforwardindicator of the chemical state of the system.
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