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Mimicking electrostatic interactions with a set of effective charges: a genetic algorithm
- Source :
-
Chemical Physics Letters . May2004, Vol. 389 Issue 4-6, p373. 6p. - Publication Year :
- 2004
-
Abstract
- We present a genetic algorithm apt to determine a set of effective charges that approximate the electrostatic field around a molecule. We show that these charges provide a reasonably good approximation to the pair electrostatic interaction and argue that the method should provide a valuable tool in computer simulations of condensed phases, particularly liquid crystals. [Copyright &y& Elsevier]
- Subjects :
- *GENETIC algorithms
*MOLECULES
*COMPUTER simulation
*ELECTROSTATICS
Subjects
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 389
- Issue :
- 4-6
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 12982301
- Full Text :
- https://doi.org/10.1016/j.cplett.2004.03.119