Summary: Cartesian convert to Z-matrix?



-----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 -8 at 8- phm.utoronto.ca
        william.wei -8 at 8- utoronto.ca
 Http://phm.utoronto.ca/~william