Subject: Summary:New Version of MOPAC

From: Masayuki Yuki <[email-masked]>
Date: Thu, 10 Aug 95 11:53:17 PDT

Dear CCL Subscribers,

My question was the following:
I use MOPAC 6.0 for parametrization and partial charge calculation of
molecules whose parameters are not available in AMBER 4.0 force field.  Is
there a later version of MOPAC?  If there is, what is the difference from
MOPAC 6.0?  Does it result in improved parametrization?  Is it worth getting
it?  Is there an ftp site from which I can get it?  

Thank you for everyone who has responded to my question.  In summary, the new
versions of MOPAC are MOPAC7, MOPAC93, and AMPAC 5.0.  MOPAC 7 and MOPAC93
yield the same result as MOPAC6.  MOPAC93 is available from QCPE for $150. 
AMPAC 5.0 is available from Semichem, Inc.  

Dr. Roberto Rivelino de M Moreno, here is the summary of the responses.  

Dear Masayuki,

you wrote:
>
>I use MOPAC 6.0 for parametrization and partial charge calculation of
>molecules whose parameters are not available in AMBER 4.0 force field.  Is
>there a later version of MOPAC?  If there is, what is the difference from
>MOPAC 6.0?  Does it result in improved parametrization?  Is it worth getting
>it?  Is there an ftp site from which I can get it?  

Yes, there is a newer version: MOPAC7 (for developers) and MOPAC93 (for 
production work), both are more or less the same. The main difference between
version 6 and 93 are some added functionality like a solvent model, and some
improved optimization routines. I haven't seen any significant speed-up of the
calculations, however, the EF optimization seems to be a real improvement.

No, the results would be the same for your parametrization and you have to 
decide for yourself whether to get or not. Many tools are for MOPAC6 output
and therefore have to be rewritten for the slightly different MOPAC93 results
(or the output of version 93 has to be modified).

MOPAC93 is available from QCPE at their normal cost (about 150 US$). MOPAC7
is in the archive of this list (http://www.ccl.net/ccl/cca.html).

Hope this helps,

Cheers!

                                  Rainer.

  Rainer Koch
  Department of Chemistry
  University of Queensland
  Brisbane, Queensland 4072

  [email-masked]

>  : Hello Masayuki
>  : 
>  : Could I share with you all replies you could receive ?
>  : Thank you in advance.
>  : 
>  : Roberto Rivelino de M. Moreno
>  : Instituto de Quimica
>  : Universidade Federal da Bahia - Brasil
>  : e-mail: [email-masked]

The version recommended for academic use is MOPAC 93, available from
QCPE.  It has no, or few, new parameters, but runs much faster and is more
robust than MOPAC 6.

Jimmy Stewart

Dear Dr. Yuki,

In reply to:

>   Is there a later version of MOPAC?  If there is, what is the 
> difference from MOPAC 6.0? 

There is indeed a more recent version of MOPAC available, version 7.0.

I would like to suggest to you AMPAC 5.0 with Graphical User Interface
as an excellent alternative to MOPAC.  My company sells and supports AMPAC,
which is a much advanced version of the old MOPAC and is front-ended by an 
excellent graphics interface.  There are also new parameterizations in AMPAC 
that are not present even in the newest versions of MOPAC.  I would be happy 
to forward you additional information if you would provide me with your 
regular mail address.

Best regards, Andy Holder

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