CCL:G: the charge problem in ONIOM method in Gaussian
- From: Jean-Christophe Poully
<poully_+_galilee.univ-paris13.fr>
- Subject: CCL:G: the charge problem in ONIOM method in Gaussian
- Date: Wed, 04 Feb 2009 16:05:24 +0100
Sent to CCL by: Jean-Christophe Poully [poully[a]galilee.univ-paris13.fr]
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
http://www.cgl.ucsf.edu/chimera/download.html 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" [zjliang..mail.shcnc.ac.cn]
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.
ZhongjieLiang
zjliang() mail.shcnc.ac.cn
Shanghai Institute of Materia Medica
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=-Jean-Christophe Poully
Doctorant dans l'équipe AMIBES
Laboratoire de Physique des Lasers
Institut Galilée
99, avenue JB Clément
93430 VILLETANEUSE
Bureau B002
0149403853