From owner-chemistry@ccl.net Tue Aug 21 12:17:01 2007 From: "Geoffrey Hutchison geoffh(!)pitt.edu" To: CCL Subject: CCL: Fractional coordinates to cartesian Message-Id: <-34965-070821114158-1264-SmRlYB83LpOK2h4hnl+Uww-#-server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Tue, 21 Aug 2007 10:30:03 -0400 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Geoffrey Hutchison [geoffh!=!pitt.edu] > I have a few crystal structures in fractional coordinates (in > papers, so I don't have them in electronic format) that I need > converted to cartesian to compare them to some calculations that I > have done. Open Babel supports a "free-form fractional" file format for exactly this purpose. You can convert them to whatever output format with babel. (I had exactly the same problem, which is why it's supported.) http://openbabel.sourceforge.net/wiki/Free_Form_Fractional Cheers, -Geoff ------------------------------------------- Geoff Hutchison Assistant Professor University of Pittsburgh, Department of Chemistry 219 Parkman Avenue Pittsburgh, PA 15260