화학공학소재연구정보센터
Chemical Physics Letters, Vol.389, No.4-6, 373-378, 2004
Mimicking electrostatic interactions with a set of effective charges: a genetic algorithm
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. (C) 2004 Elsevier B.V. All rights reserved.