@article{kastenholz,
  author       = {Kastenholz, M. A. and H{\"u}nenberger, Philippe H.},
  title        = {Computation of methodology\hyphen independent ionic solvation
                  free energies from molecular simulations},
  journaltitle = jchph,
  date         = 2006,
  subtitle     = {{I}. {The} electrostatic potential in molecular liquids},
  volume       = 124,
  eid          = 124106,
  doi          = {10.1063/1.2172593},
  langid       = {english},
  langidopts   = {variant=american},
  indextitle   = {Computation of ionic solvation free energies},
  annotation   = {An \texttt{article} entry with an \texttt{eid} and a
                  \texttt{doi} field. Note that the \textsc{doi} is transformed
                  into a clickable link if \texttt{hyperref} support has been
                  enabled},
  abstract     = {The computation of ionic solvation free energies from
                  atomistic simulations is a surprisingly difficult problem that
                  has found no satisfactory solution for more than 15 years. The
                  reason is that the charging free energies evaluated from such
                  simulations are affected by very large errors. One of these is
                  related to the choice of a specific convention for summing up
                  the contributions of solvent charges to the electrostatic
                  potential in the ionic cavity, namely, on the basis of point
                  charges within entire solvent molecules (M scheme) or on the
                  basis of individual point charges (P scheme). The use of an
                  inappropriate convention may lead to a charge-independent
                  offset in the calculated potential, which depends on the
                  details of the summation scheme, on the quadrupole-moment
                  trace of the solvent molecule, and on the approximate form
                  used to represent electrostatic interactions in the
                  system. However, whether the M or P scheme (if any) represents
                  the appropriate convention is still a matter of on-going
                  debate. The goal of the present article is to settle this
                  long-standing controversy by carefully analyzing (both
                  analytically and numerically) the properties of the
                  electrostatic potential in molecular liquids (and inside
                  cavities within them).},
}

{"_id":"pPQ5LQ3qX6SQTCeBT","bibbaseid":"kastenholz-hnenberger-computationofmethodologyhyphenindependentionicsolvationfreeenergiesfrommolecularsimulations","author_short":["Kastenholz, M. A.","Hünenberger, P. H."],"bibdata":{"bibtype":"article","type":"article","author":[{"propositions":[],"lastnames":["Kastenholz"],"firstnames":["M.","A."],"suffixes":[]},{"propositions":[],"lastnames":["Hünenberger"],"firstnames":["Philippe","H."],"suffixes":[]}],"title":"Computation of methodology\\hyphen independent ionic solvation free energies from molecular simulations","journaltitle":"J. Chem. Phys.","date":"2006","subtitle":"I. The electrostatic potential in molecular liquids","volume":"124","eid":"124106","doi":"10.1063/1.2172593","langid":"english","langidopts":"variant=american","indextitle":"Computation of ionic solvation free energies","annotation":"An \\textttarticle entry with an \\texttteid and a \\textttdoi field. Note that the \\textscdoi is transformed into a clickable link if \\texttthyperref support has been enabled","abstract":"The computation of ionic solvation free energies from atomistic simulations is a surprisingly difficult problem that has found no satisfactory solution for more than 15 years. The reason is that the charging free energies evaluated from such simulations are affected by very large errors. One of these is related to the choice of a specific convention for summing up the contributions of solvent charges to the electrostatic potential in the ionic cavity, namely, on the basis of point charges within entire solvent molecules (M scheme) or on the basis of individual point charges (P scheme). The use of an inappropriate convention may lead to a charge-independent offset in the calculated potential, which depends on the details of the summation scheme, on the quadrupole-moment trace of the solvent molecule, and on the approximate form used to represent electrostatic interactions in the system. However, whether the M or P scheme (if any) represents the appropriate convention is still a matter of on-going debate. The goal of the present article is to settle this long-standing controversy by carefully analyzing (both analytically and numerically) the properties of the electrostatic potential in molecular liquids (and inside cavities within them).","bibtex":"@article{kastenholz,\n author = {Kastenholz, M. A. and H{\\\"u}nenberger, Philippe H.},\n title = {Computation of methodology\\hyphen independent ionic solvation\n free energies from molecular simulations},\n journaltitle = jchph,\n date = 2006,\n subtitle = {{I}. {The} electrostatic potential in molecular liquids},\n volume = 124,\n eid = 124106,\n doi = {10.1063/1.2172593},\n langid = {english},\n langidopts = {variant=american},\n indextitle = {Computation of ionic solvation free energies},\n annotation = {An \\texttt{article} entry with an \\texttt{eid} and a\n \\texttt{doi} field. Note that the \\textsc{doi} is transformed\n into a clickable link if \\texttt{hyperref} support has been\n enabled},\n abstract = {The computation of ionic solvation free energies from\n atomistic simulations is a surprisingly difficult problem that\n has found no satisfactory solution for more than 15 years. The\n reason is that the charging free energies evaluated from such\n simulations are affected by very large errors. One of these is\n related to the choice of a specific convention for summing up\n the contributions of solvent charges to the electrostatic\n potential in the ionic cavity, namely, on the basis of point\n charges within entire solvent molecules (M scheme) or on the\n basis of individual point charges (P scheme). The use of an\n inappropriate convention may lead to a charge-independent\n offset in the calculated potential, which depends on the\n details of the summation scheme, on the quadrupole-moment\n trace of the solvent molecule, and on the approximate form\n used to represent electrostatic interactions in the\n system. However, whether the M or P scheme (if any) represents\n the appropriate convention is still a matter of on-going\n debate. The goal of the present article is to settle this\n long-standing controversy by carefully analyzing (both\n analytically and numerically) the properties of the\n electrostatic potential in molecular liquids (and inside\n cavities within them).},\n}\n\n","author_short":["Kastenholz, M. A.","Hünenberger, P. H."],"bibbaseid":"kastenholz-hnenberger-computationofmethodologyhyphenindependentionicsolvationfreeenergiesfrommolecularsimulations","role":"author","urls":{},"metadata":{"authorlinks":{}}},"bibtype":"article","biburl":"https://bibbase.org/f/vTLWHbrD4oRr5YGwZ/uploaded.bib","dataSources":["8zL55m9buvrY6zRhu","cJ6LYRLJpSChhwSoy","DwbKXqN9YyN8gkNab"],"keywords":[],"search_terms":["computation","methodology","hyphen","independent","ionic","solvation","free","energies","molecular","simulations","kastenholz","hünenberger"],"title":"Computation of methodology\\hyphen independent ionic solvation free energies from molecular simulations","year":null}