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By Kenneth B. Lipkowitz, Donald B. Boyd

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Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. , Carnegie Office Park, Building 6, Suite 230, Carnegie, PA 15106. 5 . , Suite 370, Irvine, CA 92612. 6. C. C. Chambers, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar,J. Phys. , 100,16385 (1996). Models for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects. 7. One such algorithm uses data from X-ray diffraction experiments to compute a molecular electrostatic potential to which charges are fit.

Phys. A Well-Behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model. 34. E. Sigfridsson and U. Ryde, J. Comput. , 19, 377 (1998). Comparison of Methods for Deriving Atomic Charges from the Electrostatic Potential and Moments. 35. K. Hinsen and B. Roux,]. Comput. A Potential Function for Computer Simulation Studies of Proton Transfer in Acetylacetone. 36. R. J. Hanson and C. L. Lawson, Math. Extensions and Applications of the Householder Algorithm for Solving Linear Least Squares Problems.

The new condition number is only 40, and the fit is of equal quality. CONCLUSIONS AND RECOMMENDATIONS The fitting of atomic charges to molecular electrostatic potentials, while appearing to be a straightforward overdetermined linear least square problem, References 29 should not be approached naively. Although the density and location of points sampled for the electrostatic potential are important factors, it is clear that the potential for rank deficiency must be considered. Merely increasing the density of points sampled rarely will reduce the sensitivity of the solution.

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