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.
R. BERARDI, L. MUCCIOLI, S. ORLANDI, M. RICCI, C. ZANNONI (2004). Mimicking electrostatic interactions with a set of effective charges. A genetic algorithm. CHEMICAL PHYSICS LETTERS, 389, 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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