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.
Mimicking electrostatic interactions with a set of effective charges. A genetic algorithm / R. BERARDI; L. MUCCIOLI; S. ORLANDI; M. RICCI; C. ZANNONI. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 389:(2004), pp. 373-378. [10.1016/j.cplett.2004.03.119]
Mimicking electrostatic interactions with a set of effective charges. A genetic algorithm
BERARDI, ROBERTO;MUCCIOLI, LUCA;ORLANDI, SILVIA;RICCI, MATTEO;ZANNONI, CLAUDIO
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.File in questo prodotto:
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