126 lines
5.4 KiB
Markdown
126 lines
5.4 KiB
Markdown
```
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% pandoc -f biblatex -t markdown -s
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@comment{
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Adapted from biblatex-example.bib
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Formatted with pandoc and chicago-author-date.csl, 2013-10-23:
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(Kastenholz and Hünenberger 2006)
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Kastenholz, M. A., and Philippe H. Hünenberger. 2006. “Computation of
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Methodologyindependent Ionic Solvation Free Energies from Molecular
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Simulations: I. the Electrostatic Potential in Molecular Liquids.”
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*J. Chem. Phys.* 124.
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doi:[10.1063/1.2172593](https://doi.org/10.1063/1.2172593 "10.1063/1.2172593").
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Formatted with pandoc and apa.csl, 2013-10-23:
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(Kastenholz & Hünenberger, 2006)
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Kastenholz, M. A., & Hünenberger, P. H. (2006). Computation of
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methodologyindependent ionic solvation free energies from molecular
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simulations: I. the electrostatic potential in molecular liquids.
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*J. Chem. Phys.*, *124*.
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doi:[10.1063/1.2172593](https://doi.org/10.1063/1.2172593 "10.1063/1.2172593")
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NOTES:
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- biblio2xaml
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- fix conversion of "\hyphen”
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- the string "doi:" should not appear as part of the content of the "doi" field
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}
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@string{ jchph = {J.~Chem. Phys.} }
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@Article{kastenholz,
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author = {Kastenholz, M. A. and H{\"u}nenberger, Philippe H.},
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title = {Computation of methodology\hyphen independent ionic solvation
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free energies from molecular simulations},
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journaltitle = jchph,
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date = 2006,
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subtitle = {I. {The} electrostatic potential in molecular liquids},
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volume = 124,
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eid = 124106,
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doi = {10.1063/1.2172593},
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hyphenation = {american},
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indextitle = {Computation of ionic solvation free energies},
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annotation = {An article entry with an eid and a
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doi field. Note that the \textsc{doi} is transformed
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into a clickable link if hyperref support has been
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enabled},
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abstract = {The computation of ionic solvation free energies from
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atomistic simulations is a surprisingly difficult problem that
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has found no satisfactory solution for more than 15 years. The
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reason is that the charging free energies evaluated from such
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simulations are affected by very large errors. One of these is
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related to the choice of a specific convention for summing up
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the contributions of solvent charges to the electrostatic
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potential in the ionic cavity, namely, on the basis of point
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charges within entire solvent molecules (M scheme) or on the
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basis of individual point charges (P scheme). The use of an
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inappropriate convention may lead to a charge-independent
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offset in the calculated potential, which depends on the
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details of the summation scheme, on the quadrupole-moment
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trace of the solvent molecule, and on the approximate form
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used to represent electrostatic interactions in the
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system. However, whether the M or P scheme (if any) represents
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the appropriate convention is still a matter of on-going
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debate. The goal of the present article is to settle this
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long-standing controversy by carefully analyzing (both
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analytically and numerically) the properties of the
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electrostatic potential in molecular liquids (and inside
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cavities within them).},
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}
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^D
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---
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nocite: "[@*]"
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references:
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- abstract: The computation of ionic solvation free energies from
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atomistic simulations is a surprisingly difficult problem that has
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found no satisfactory solution for more than 15 years. The reason is
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that the charging free energies evaluated from such simulations are
|
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affected by very large errors. One of these is related to the choice
|
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of a specific convention for summing up the contributions of solvent
|
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charges to the electrostatic potential in the ionic cavity, namely,
|
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on the basis of point charges within entire solvent molecules (M
|
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scheme) or on the basis of individual point charges (P scheme). The
|
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use of an inappropriate convention may lead to a charge-independent
|
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offset in the calculated potential, which depends on the details of
|
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the summation scheme, on the quadrupole-moment trace of the solvent
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molecule, and on the approximate form used to represent
|
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electrostatic interactions in the system. However, whether the M or
|
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P scheme (if any) represents the appropriate convention is still a
|
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matter of on-going debate. The goal of the present article is to
|
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settle this long-standing controversy by carefully analyzing (both
|
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analytically and numerically) the properties of the electrostatic
|
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potential in molecular liquids (and inside cavities within them).
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annote: An article entry with an eid and a doi field. Note that the
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[doi]{.smallcaps} is transformed into a clickable link if hyperref
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||
support has been enabled
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author:
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- family: Kastenholz
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given: M. A.
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- family: Hünenberger
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given: Philippe H.
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container-title: J. Chem. Phys.
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doi: 10.1063/1.2172593
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id: kastenholz
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issued: 2006
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language: en-US
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title: "Computation of methodology-independent ionic solvation free
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energies from molecular simulations: I. The electrostatic potential
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in molecular liquids"
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title-short: Computation of methodology-independent ionic solvation
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free energies from molecular simulations
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type: article-journal
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volume: 124
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---
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```
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