Mimicking electrostatic interactions with a set of effective charges. A genetic algorithm
نویسندگان
چکیده
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.
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تاریخ انتشار 2004