@comment{ Adapted from biblatex-example.bib Formatted with pandoc and chicago-author-date.csl, 2013-10-23: (Sigfridsson and Ryde 1998) Sigfridsson, Emma, and Ulf Ryde. 1998. “Comparison of Methods for Deriving Atomic Charges from the Electrostatic Potential and Moments.” *Journal of Computational Chemistry* 19 (4): 377–395. doi:[10.1002/(SICI)1096-987X(199803)19:4\<377::AID-JCC1\>3.0.CO;2-P](https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P "10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P"). Formatted with pandoc and apa.csl, 2013-10-23: (Sigfridsson & Ryde, 1998) Sigfridsson, E., & Ryde, U. (1998). Comparison of methods for deriving atomic charges from the electrostatic potential and moments. *Journal of Computational Chemistry*, *19*(4), 377–395. doi:[10.1002/(SICI)1096-987X(199803)19:4\<377::AID-JCC1\>3.0.CO;2-P](https://doi.org/10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P "10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P") NOTES: - biblio2xaml - the string "doi:" should not appear as part of the content of the "doi" field } @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}, hyphenation = {american}, indextitle = {Methods for deriving atomic charges}, annotation = {An article entry with volume, number, and doi fields. Note that the \textsc{doi} is transformed into a clickable link if 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.}, } --- references: - id: sigfridsson type: article-journal author: - family: Sigfridsson given: Emma - family: Ryde given: Ulf issued: - year: 1998 title: Comparison of methods for deriving atomic charges from the electrostatic potential and moments container-title: Journal of Computational Chemistry page: '377-395' volume: '19' issue: '4' annote: An article entry with volume, number, and doi fields. Note that the doi is transformed into a clickable link if 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.' DOI: 10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P language: en-US ...