| 10:47:41 AM PDT - Fri, Sep 14th 2012 |
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Sorry that I renew the question, but I really would like to find a way to exclude from the consideration points corresponding to the center of the atoms during the procedure of determination of the partial atomic charges.
I understand that I may include some additional points for the PDC procedure using X instead of the name of the element. But the program uses these new points and centers of atoms too. I need to the partial charges only on my points without consideration centers of atoms at all.
Could you suggest some sort of the trick?
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