From chemistry-request@server.ccl.net Sun May 12 09:45:46 2002 Received: from mail.shcnc.AC.CN ([202.127.16.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4CDjjZ31182 for ; Sun, 12 May 2002 09:45:45 -0400 Received: from PC18 ([202.127.19.225]) by mail.shcnc.AC.CN (8.12.1/8.12.1) with SMTP id g4D4kR5d002709 for ; Sun, 12 May 2002 21:46:27 -0700 (PDT) Message-Id: <200205130446.g4D4kR5d002709@mail.shcnc.AC.CN> Date: Sun, 12 May 2002 21:42:39 +0800 From: bxiong To: "chemistry@ccl.net" Subject: the question about the normal mode analysis X-mailer: FoxMail 3.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Dear CCLs: I want to do a normal mode analysis simulation about a protein. 1, I think it can not include the solvent (water). Is it correct? 2, how to add the effect derived from the solvent in the NMA simulation? Best regards! bxiong@mail.shcnc.ac.cn Xiong Bin Shanghai Institute of Materia Medica, C.A.S. phone:021-64311833-222(office) From chemistry-request@server.ccl.net Sat May 11 16:05:55 2002 Received: from hotmail.com ([64.4.37.49]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4BK5tZ03723 for ; Sat, 11 May 2002 16:05:55 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sat, 11 May 2002 13:05:50 -0700 Received: from 171.64.127.133 by pv2fd.pav2.hotmail.msn.com with HTTP; Sat, 11 May 2002 20:05:50 GMT X-Originating-IP: [171.64.127.133] From: "Bin Shan" To: musmu@hotmail.com, CHEMISTRY@ccl.net Subject: Re: CCL:Gaussian error Date: Sat, 11 May 2002 20:05:50 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 11 May 2002 20:05:50.0595 (UTC) FILETIME=[3F68AD30:01C1F927] This may happen when the potential well is sharp enough,according to my physical intuition.Under this situation,you have a large force but small displacement. >Error termination request processed by link 9999. >Error termination via Lnk1e in C:\G98W\l9999.exe. This error often happens when the number of steps has exceeded the maximum number of steps allowed. cheers, Bin >From: "Mus Musculus" >To: CHEMISTRY@ccl.net >Subject: CCL:Gaussian error >Date: Fri, 10 May 2002 15:45:40 +0200 > >Dear all, >I'm trying to locate some transition states with g98, and I find quite >often >an error message that reads so: > > > > Item Value Threshold Converged? >Maximum Force 0.030792 0.000450 NO >RMS Force 0.009409 0.000300 NO >Maximum Displacement 0.000000 0.001800 YES >RMS Displacement 0.000000 0.001200 YES >Predicted change in Energy= 0.000000D+00 > > (...) > >Error termination request processed by link 9999. >Error termination via Lnk1e in C:\G98W\l9999.exe. > > > >Does it have any meaning to have forces but no associated displacement? >(What kind of point is this? What is happening, do the displacements cancel >each other or something like that? ) Should I do something besides trying a >new geometry guess? > >I will thank any kind of help provided, and by the way, does anyone know if >there is a place where the gaussian errors are explained? >Thank you all, > >Regards, >Viv > >_________________________________________________________________ >Hable con sus amigos en línea, pruebe MSN Messenger: >http://messenger.msn.es > > > >-= 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 > > > > > _________________________________________________________________ Send and receive Hotmail on your mobile device: http://mobile.msn.com