Charge sensitivity analysis in force-field-atom resolution |
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Authors: | Anna Stachowicz Anna Styrcz Jacek Korchowiec |
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Institution: | (1) K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Krakow, Poland; |
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Abstract: | Charge sensitivity analysis (CSA) was extended to AMBER force-field resolution. The effective electronegativity and hardness
data were found using evolutionary algorithms. Four model hardness matrices based on the classical electrostatic, Mataga–Nishimoto,
Ohno, and Louwen–Vogt interpolation formulae were considered. Mulliken population analysis and electrostatically derived charges
(CHELPG) were taken into account. It was demonstrated that the Ohno interpolation formula gives the best fit to Mulliken charges.
For all molecules from the training set and all model hardness matrices, Mulliken charges were reproduced more accurately
than CHELPG charges, indicating their good transferability from system to system. The effective electronegativities and hardnesses
obtained were further verified by applying CSA to molecules from a validation set that was different from the training set.
The correlation between CSA and Mulliken charges was of the same quality as that obtained for the training set. |
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