From owner-chemistry@ccl.net Mon Jan 9 16:23:00 2012 From: "Geoffrey Hutchison geoffh---pitt.edu" To: CCL Subject: CCL: What is the format of this file containing Cartesian coordinates? Message-Id: <-46126-120109162114-10796-qpCFFO4+pPwQSr7c/eeRQg!A!server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 8bit Content-type: text/plain; charset=iso-8859-1 Date: Mon, 09 Jan 2012 16:21:07 -0500 MIME-version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: Geoffrey Hutchison [geoffh]|[pitt.edu] > Avogadro will not open the below text containing the coordinates (if I > save this text in an extensionless file called "mytest"); it gives me > an error message: No, he literally means "copy the text from the paper", launch Avogadro, and pick the "Paste" command. I'd send a screenshot, but I think that's ruled out by CCL conventions. Suffice to say, there's code in Avogadro to "guess" the format of XYZ-like data. I don't know the exact format, but the code finds the "C" and "H" atoms, decides the coordinates are X, Y, Z, (something) element, (something) and generates the system. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geoffh-,-pitt.edu web: http://hutchison.chem.pitt.edu/