From owner-chemistry*- at -*ccl.net Wed Feb 4 00:26:00 2009 From: "Isabelle Navizet navizet-.-univ-mlv.fr" To: CCL Subject: CCL:G: the charge problem in ONIOM method in Gaussian Message-Id: <-38549-090204001639-16420-qY0HNHHi3ag+/7wZA+t/+w*o*server.ccl.net> X-Original-From: Isabelle Navizet Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Wed, 04 Feb 2009 13:21:03 +0800 Mime-Version: 1.0 Sent to CCL by: Isabelle Navizet [navizet:univ-mlv.fr] 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. Isabelle On Tue, 2009-02-03 at 20:53 -0500, Zhong jie Liang zjliang]^[mail.shcnc.ac.cn 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. > -- ------------------------------------------------------------------------ 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