Subject: questions

From: maoxiang <[email-masked]>
Date: Tue, 08 Jun 1999 14:20:48 +0900

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                                           |
  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~