questions

[maoxiang <xmao[ AT ]iris.sipp.ac.cn>]

Hi, everyone:
    Are there some of you can give me some suggestions about the input
 Z-matrix for GAMESS-UK, I am doing some transition search with it. But
 sometimes I will met the error like the following:(error detected in
 converting z-matrix to cartesian coordinate). I reprepare the input
 Z-matrix to set the dummy atom and half angle in the input file, and I
 still met the problem. So would you please tell me if there are some
 good methods or some softwares( free of charge) that I can set the
 proper Z-matrix( to set dummy atom automaticlly).
    Another question is in the transtion search, for example, if I want
 to model the cleavage of some bonds, should I give a long bond length of
 the reacting bond,because the input file should be the reasonable
 estimate of the TS structure. Am I right.
    Hope to hear from you soon.
 Regards,
 Mao
   ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 |  Mao Xiang                                                      |
 |  Lab of Molecular Regulation for Microbial Secondary Metabolism |
 |  Shanghai institute of Plant Physiology, Academia Sinica        |
 |  300 Fenglin Road, Shanghai, China, 200032                      |
 |  Tel: +86-21-64042090-4791                                      |
 |  Fax: +86-21-64042385                                           |
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