Sodium parameters for AM1 and PM3 optimized using a modified genetic algorithm

Edward Brothers, Kenneth M. Merz

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Sodium is very important as a counterion in biology. However, when used with the most common semiempirical Hamiltonians, such as AM1 or PM3, sodium is modeled as a point charge that can accept no electron density, called a "sparkle". To better model sodium, we derived two sets of sodium parameters, which treat sodium on the same footing as other atoms parametrized in semiempirical methods. One set is compatible with the AM1 parameter set, while the second is compatible with PM3. These parameters were derived using a modified genetic algorithm with a diverse set of 71 compounds. The average unsigned error for the heats of formation was 10.3 kcal/mol for AM1 and 10.5 kcal/mol for PM3.

Original languageEnglish
Pages (from-to)2779-2785
Number of pages7
JournalJournal of Physical Chemistry B
Volume106
Issue number10
DOIs
Publication statusPublished - 14 Mar 2002
Externally publishedYes

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genetic algorithms
Genetic algorithms
Sodium
sodium
Hamiltonians
heat of formation
biology
Carrier concentration
Hot Temperature
Electrons
Atoms
atoms

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Sodium parameters for AM1 and PM3 optimized using a modified genetic algorithm. / Brothers, Edward; Merz, Kenneth M.

In: Journal of Physical Chemistry B, Vol. 106, No. 10, 14.03.2002, p. 2779-2785.

Research output: Contribution to journalArticle

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