Fukui functions shows the level of reactivity of different places in a complex molecule. They can be easily plotted with GabEdit software but it has a pure functions of chemical drawing. PyMol is a powerful drawing instrument and here we show how to plot Fukui function with PyMOL after two calculation steps with FireFly (PC-GAMESS).
Building and plotting Fukui function with FireFly and PyMol
Published in Декабрь 28th, 2014
Posted by comcon1 in Без рубрики
1 Comment
Метки
Последние записи
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