From chemistry-request@server.ccl.net Sat Mar 10 08:24:32 2001 Received: from iris.sipp.ac.cn ([202.127.25.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2ADOTw15833 for ; Sat, 10 Mar 2001 08:24:31 -0500 Received: from iris.sipp.ac.cn [202.127.25.123] by iris.sipp.ac.cn with ESMTP (SMTPD32-6.04) id AC99D9FE0142; Sat, 10 Mar 2001 21:31:05 +0800 Sender: user@ccl.net Message-ID: <3AAA2A12.C09C2FE4@iris.sipp.ac.cn> Date: Sat, 10 Mar 2001 21:20:18 +0800 From: Mao Xiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 4.51C-SGI [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: how to derive reliable charge in AMSOL Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello all: I am using polaris from Dr. Warlsh to stduy the reaction in enzyme. In this package, it need the atomic charge in the simulation. I think it is better to derive them in AMSOL package, but there are many possible ways to derive the charge in amsol using different keywords. So I wonder if there are some suggestion about which keywords would give me some reliable atomic charge. Thanks in advance. Regards, mao xiang ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Xiang Mao | | Lab of Molecular Regulation for Microbial Secondary Metabolism | | Shanghai institute of Plant Physiology, Academia Sinica | | 300 Fenglin Road, Shanghai, China, 200032 | | Tel: +86-21-64042090-4791 | | Fax: +86-21-64042385 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Sat Mar 10 07:38:34 2001 Received: from icod.ccti.ull.es (icod.ccti.ull.es [193.145.120.37]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2ACcXw15726 for ; Sat, 10 Mar 2001 07:38:33 -0500 Received: from ull.es (unknown [193.145.106.38]) by icod.ccti.ull.es (Postfix) with ESMTP id E31F4413F for ; Sat, 10 Mar 2001 12:38:32 +0000 (UCT) Message-ID: <3AAA20A2.448AD345@ull.es> Date: Sat, 10 Mar 2001 12:40:02 +0000 From: Pilar Carro Reply-To: pcarro@ull.es Organization: Dpto Quimica Fisica X-Mailer: Mozilla 4.5 [es] (Win98; I) X-Accept-Language: es MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:SCIPCM for solvation of cluster Au10 References: <3AA8D827.18330EAD@ull.es> Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Jeremy, First of all, thank you very much for your interest in my CCL question. You ask me if there is precedents in the use of SCIPCM method with Au cluster: There is a paper, that I am trying to reproduce, entitled: "Molecular-Continuum Model for the Cyanide ion adsorption from aqueous solutions on Copper metals" Russian Journal of Electrochemistry, Vol 36, No 12, (2000) 1309-1313, where the authors calculate the adsorption energy of CN- on three metallic cluster: Cu10, Ag10 and Au10 in aqueous media with G98 with SCIPCM according to: Cu10(sol)+CN-(sol) == Cu10CN-(sol) Therein they write: "... The effect of a polar solvent on the adsorption system was allowed for in the self-consistent reactive field(SCRF) model of the solvent, namely, the polarization continuum model (SCIPCM)...... I have written several days ago to one of the authors, but I haven't any answers > from him.Then I have tried some help from CCL Thanks again, Pilar Pilar Carro escribió: > Dear CCL'ers, > I am trying to calculate the solvation of a cluster of 10 atoms of > gold with G98W employing the IPCM method. My route section is: > #P B3LYP/Gen Pseudo=Read SCF=tight Nosymm SCRF(SCIPCM) > > Before it begins L502 appear the following error message: > A solvent integration origin lies outside the cavity! > > Would anybody know where is the problem? > Thanks in advance for your help, > P. Carro > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net Pilar Carro escribió: > Dear CCL'ers, > I am trying to calculate the solvation of a cluster of 10 atoms of > gold with G98W employing the IPCM method. My route section is: > #P B3LYP/Gen Pseudo=Read SCF=tight Nosymm SCRF(SCIPCM) > > Before it begins L502 appear the following error message: > A solvent integration origin lies outside the cavity! > > Would anybody know where is the problem? > Thanks in advance for your help, > P. Carro > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net