From chemistry-request@server.ccl.net Tue Jun 8 02:44:59 1999 Received: from LMSMRM ([202.127.25.133]) by server.ccl.net (8.8.7/8.8.7) with SMTP id CAA01334 for ; Tue, 8 Jun 1999 02:44:37 -0400 Received: from LMSMRM (localhost [127.0.0.1]) by LMSMRM (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id OAA01176 for ; Tue, 8 Jun 1999 14:20:49 +0900 Sender: user@iris.sipp.ac.cn Message-ID: <375CA830.41C6@iris.sipp.ac.cn> Date: Tue, 08 Jun 1999 14:20:48 +0900 From: maoxiang Organization: iris.sipp.ac.cn X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@ccl.net Subject: questions Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone: Are there some of you can give me some suggestions about the input Z-matrix for GAMESS-UK, I am doing some transition search with it. But sometimes I will met the error like the following:(error detected in converting z-matrix to cartesian coordinate). I reprepare the input Z-matrix to set the dummy atom and half angle in the input file, and I still met the problem. So would you please tell me if there are some good methods or some softwares( free of charge) that I can set the proper Z-matrix( to set dummy atom automaticlly). Another question is in the transtion search, for example, if I want to model the cleavage of some bonds, should I give a long bond length of the reacting bond,because the input file should be the reasonable estimate of the TS structure. Am I right. Hope to hear from you soon. Regards, Mao ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ | Mao Xiang | | 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 | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~