Subject: problem of zwitterion TS search

From: mao xiang <[email-masked]>
Date: Fri, 08 Oct 1999 19:37:07 +0900

Hi, everyone:
    I have met a problem in TS search. And the deduced TS is a
zwitterion. And are there someone that have the experiences
about solving this kind of problem.
    I have read the manual of mopac, it mentions the COSMO. I set the
NSPA=60,GRADIENTS,1SCF,EPS=78.4,AM1 in the input file, and it seems that
the mopac( from insight97.0) does not accept the keywords of NSPA,EPS.So
I do not know how to use it in MOPAC. Hope you can give me some
suggestion.
   Thanks in advance.

Sincerely,
Mao Xiang

  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|  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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From: "Gennady Makeev" <[email-masked]>
Date: Fri, 8 Oct 1999 16:45:40 +0300

Hi, everyone!

           I'm interested in description of substructure search algorithms
or realisation of the algorithms as free subroutines wirtten in C/C++/Java
and so on.
All answers will be appreciated and useful ones will be summarized.

Gennady Makeev