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

 Sent to CCL by: Isabelle Navizet []
 Hello Zhong Jie Liang,
 It is not normal that your real system (the sum of all atoms) does not
 have integer charge !!!
 What do you use as low level ? Amber ? In this case this means that
 there are wrong charges in your input file. Gaussview is not able to put
 the right charges in all cases for amber. You should check by hand that
 the software did not put some zeros in place of charges.
 On Tue, 2009-02-03 at 20:53 -0500, Zhong jie Liang
 zjliang]^[ 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.
 Isabelle Navizet 伊莎
 add 1: Beijing Normal University, Department of Chemistry, room 517
 add 2: Université Paris-Est, Laboratoire Modélisation et Simulation
 Multi Echelle, MSME FRE3160 CNRS, 5 bd Descartes, 77454 Marne-la-Vallee, France
 equipe de Chimie Theorique de l'Universite de Marne la Vallee