From chemistry-request /at\server.ccl.net Thu May 8 10:19:41 2003 Received: from bureau6.utcc.utoronto.ca ([128.100.132.16]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h48EJft22268 for ; Thu, 8 May 2003 10:19:41 -0400 Received: from mditdell.mdit.utoronto.ca ([128.100.251.12] HELO MditDell ident: IDENT-NOT-QUERIED [port 1099]) by bureau6.utcc.utoronto.ca with SMTP id <464384-29273>; Thu, 8 May 2003 10:19:31 -0400 From: "William Wei" To: "CCLers" Subject: Summary: Cartesian convert to Z-matrix? Date: Thu, 8 May 2003 10:20:57 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2727.1300 Importance: Normal -----Original Message----- Dear CCLers, Does anyone know a free software can convert Cartesian coordinates to Z-matrix? Thanks. Have a good day! William Replies: ------------------- William, There is an old(c 1987) program from Serena that may do what you want(P.C. model.) Load your Cartesian file and then re-save as a Z-matrix. I will give it a shot and maye you can send me your file and I can convert it for you. Ascanio ------------------- Not free, but if you have coords in CHARMM, there is a command to output a Z-matrix; see the GAUSsian keyword for the IC command in intcor.doc Rick Venable 29/500 ---------------------- You can usually do this with one of the public versions of MOPAC. Stephen Bowlus ------------------- Hi, I guess Molden should be able to do that trick (although getting a z-matrix > from cartesian coordinates is not at all a simple transformation, see previous posts to ccl by other people) I sadley dont have the URL here but google should have no problems finding the site. Cheers, Martijn -------------------- Not free but shareware: Mol2Mol can do it and has several options how to create the Z-matrix. http://web.interware.hu/frenzy/mol2mol/ Tamas ---------------------- See: http://theochem.chem.rug.nl/~swart/manuals/msc Marcel Swart -------------------- You should visit my home page, http://www.quimica.unlp.edu.ar/cequinor/rpd_en.htm where you'll find a small programme I wrotte some time ago, Xyz2zmat. It does what you want. It optionally accepts a connectivity matrix together with the cart coords to force a given zmat. Hope this helps. Regards, Reinaldo -------------------------- Thank you very much, guys, I really appreciate it. Bless you! ------------------------- William Wei Faculty of Pharmacy 19 Russell Street Toronto, ON. M5S 2S2 Tel: 1-416-946-8469 Fax: 1-416-978-8511 Email: william |-at-| phm.utoronto.ca william.wei "-at-" utoronto.ca Http://phm.utoronto.ca/~william