From owner-chemistry@ccl.net Sun Sep 11 16:31:15 2005 From: "CCL" To: CCL Subject: CCL: Need coordinates of carbon clusters Message-Id: <-29121-050911155905-6406-DUcROUZqAAanpwYwt3FuqA|-|server.ccl.net> X-Original-From: "Wayne Steinmetz" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 11 Sep 2005 12:00:29 -0700 MIME-Version: 1.0 Sent to CCL by: "Wayne Steinmetz" [WES04747|-|pomona.edu] When I was studying gold clusters, I made very extensive use of a Cambridge Web site http://brian.ch.cam.ac.uk/CCD.html run by a group that studies clusters. You will find an extensive database of coordinate files. I recall that Professor Wales uses the xyz format for the structures. The library of cluster structures is very complete and will cover your size range. However, each coordinate file must be edited to convert it into a format that your application can read and to supply a C-C bond distance. Use the C-C value for C60. A Birmingham site http://www.tc.bham.ac.uk/bcweb/ also provides useful coordinate files. For coordinates of a selected carbon species, e.g. C60, in a pdb format, go to the gallery page of Sir Kroto's Sussex site http://www.sussex.ac.uk/Users/kroto/FullereneCentre/gallery/main.html Access the picture. If you have installed Chime, you right click on the structure and save the coordinate file. The Sussex page does not provide coordinates for the structures that you need. Wayne E. Steinmetz Carnegie Professor of Chemistry Woodbadge Course Director Chemistry Department Pomona College 645 North College Avenue Claremont, California 91711-6338 USA phone: 1-909-621-8447 FAX: 1-909-707-7726 Email: wsteinmetz|-|pomona.edu WWW: pages.pomona.edu/~wsteinmetz -----Original Message----- > From: owner-chemistry|-|ccl.net [mailto:owner-chemistry|-|ccl.net] Sent: Saturday, September 10, 2005 1:51 AM To: Wayne Steinmetz Subject: CCL: Need coordinates of carbon clusters Sent to CCL by: "Muneerah" [mmogren+*+ksu.edu.sa] Hi all: I am looking for coordinates of some carbon clusters which has more than 20 atoms. Does anyone know a cite where I can find these coordinates. Does anyone know a program that generates these clusters, not necessarily calculate their energy. Thanks a lot. Muneerah------------------------------------------------------------- This message has been scanned by Postini anti-virus software.