@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.},
}

{"_id":"mM7GpP2FsGWCfaw2r","bibbaseid":"sigfridsson-ryde-comparisonofmethodsforderivingatomicchargesfromtheelectrostaticpotentialandmoments","author_short":["Sigfridsson, E.","Ryde, U."],"bibdata":{"bibtype":"article","type":"article","author":[{"propositions":[],"lastnames":["Sigfridsson"],"firstnames":["Emma"],"suffixes":[]},{"propositions":[],"lastnames":["Ryde"],"firstnames":["Ulf"],"suffixes":[]}],"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 \\textttarticle entry with \\textttvolume, \\textttnumber, and \\textttdoi fields. Note that the \\textscdoi is transformed into a clickable link if \\texttthyperref 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.","bibtex":"@article{sigfridsson,\n author = {Sigfridsson, Emma and Ryde, Ulf},\n title = {Comparison of methods for deriving atomic charges from the\n electrostatic potential and moments},\n journaltitle = {Journal of Computational Chemistry},\n date = 1998,\n volume = 19,\n number = 4,\n pages = {377-395},\n doi = {10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P},\n langid = {english},\n langidopts = {variant=american},\n indextitle = {Methods for deriving atomic charges},\n annotation = {An \\texttt{article} entry with \\texttt{volume},\n \\texttt{number}, and \\texttt{doi} fields. Note that the\n \\textsc{doi} is transformed into a clickable link if\n \\texttt{hyperref} support has been enabled},\n abstract = {Four methods for deriving partial atomic charges from the\n quantum chemical electrostatic potential (CHELP, CHELPG,\n Merz-Kollman, and RESP) have been compared and critically\n evaluated. It is shown that charges strongly depend on how and\n where the potential points are selected. Two alternative\n methods are suggested to avoid the arbitrariness in the\n point-selection schemes and van der Waals exclusion radii:\n CHELP-BOW, which also estimates the charges from the\n electrostatic potential, but with potential points that are\n Boltzmann-weighted after their occurrence in actual\n simulations using the energy function of the program in which\n the charges will be used, and CHELMO, which estimates the\n charges directly from the electrostatic multipole\n moments. Different criteria for the quality of the charges are\n discussed.},\n}\n\n","author_short":["Sigfridsson, E.","Ryde, U."],"key":"sigfridsson","id":"sigfridsson","bibbaseid":"sigfridsson-ryde-comparisonofmethodsforderivingatomicchargesfromtheelectrostaticpotentialandmoments","role":"author","urls":{},"metadata":{"authorlinks":{}},"html":""},"bibtype":"article","biburl":"https://bibbase.org/network/files/FjcLJRMc6PhxNvS2S","dataSources":["8zL55m9buvrY6zRhu","cJ6LYRLJpSChhwSoy","DwbKXqN9YyN8gkNab","4SCtia7Y6ktNpwufJ","8vSJbWtgBMMxRQ4xm","MZrgLN8pvTqx2n2mZ"],"keywords":[],"search_terms":["comparison","methods","deriving","atomic","charges","electrostatic","potential","moments","sigfridsson","ryde"],"title":"Comparison of methods for deriving atomic charges from the electrostatic potential and moments","year":null}