CCL:G: the charge problem in ONIOM method in Gaussian

 Sent to CCL by: Jean-Christophe Poully [poully[a]]
 Dear Zhong jie,
You cannot compute the net charge and partial charges of your system with Gaussview, but you can do it with Chimera, which is free for academics If you work with proteins and ligands, then I guess you only have protonated or deprotonated species, so if the net charge is still not an integer, and if your system is not too big, then you should directly look for the protonation and deprotonation sites with Gaussview to know the net charge and put it in the Gaussian .gjf file.
 Hope it helps!
 JC Poully
 At 02:53 04/02/2009, you wrote:
 Sent to CCL by: "Zhong jie Liang" []
 Dear Jean-Christophe,
   Thanks for your answer very much.But I still have the problem .
That is how to get the net charge. I know it is easy to get the net charge with Sybyl software. But the charge Sybyl uses is diffenrent from the charge used in GaussianView software, especially that Sybyl adds different charge types on the protein residues and ligands,which affects the result.I don't know if GaussianView can get the net charge on the whole molecule easily.This is not a big problem,but I want to make it clearly.
 Wish your answer.Thanks.
                                    Shanghai Institute of Materia Medica
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 =-Jean-Christophe Poully
 Doctorant dans l'équipe AMIBES
 Laboratoire de Physique des Lasers
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