Comparison of methods for deriving atomic charges from the electrostatic potential and moments. Sigfridsson, E. & Ryde, U. 19(4):377-395. doi abstract bibtex Four methods for deriving partial atomic charges from the quantum chemical electrostatic potential (CHELP, CHELPG, Merz-Kollman, and RESP) have been compared and critically evaluated. It is shown that charges strongly depend on how and where the potential points are selected. Two alternative methods are suggested to avoid the arbitrariness in the point-selection schemes and van der Waals exclusion radii: CHELP-BOW, which also estimates the charges from the electrostatic potential, but with potential points that are Boltzmann-weighted after their occurrence in actual simulations using the energy function of the program in which the charges will be used, and CHELMO, which estimates the charges directly from the electrostatic multipole moments. Different criteria for the quality of the charges are discussed.
@article{sigfridsson,
author = {Sigfridsson, Emma and Ryde, Ulf},
title = {Comparison of methods for deriving atomic charges from the
electrostatic potential and moments},
journaltitle = {Journal of Computational Chemistry},
date = 1998,
volume = 19,
number = 4,
pages = {377-395},
doi = {10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P},
langid = {english},
langidopts = {variant=american},
indextitle = {Methods for deriving atomic charges},
annotation = {An \texttt{article} entry with \texttt{volume},
\texttt{number}, and \texttt{doi} fields. Note that the
\textsc{doi} is transformed into a clickable link if
\texttt{hyperref} support has been enabled},
abstract = {Four methods for deriving partial atomic charges from the
quantum chemical electrostatic potential (CHELP, CHELPG,
Merz-Kollman, and RESP) have been compared and critically
evaluated. It is shown that charges strongly depend on how and
where the potential points are selected. Two alternative
methods are suggested to avoid the arbitrariness in the
point-selection schemes and van der Waals exclusion radii:
CHELP-BOW, which also estimates the charges from the
electrostatic potential, but with potential points that are
Boltzmann-weighted after their occurrence in actual
simulations using the energy function of the program in which
the charges will be used, and CHELMO, which estimates the
charges directly from the electrostatic multipole
moments. Different criteria for the quality of the charges are
discussed.},
}
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