Subject: Re: CCL:recommendations for MM software?

From: "Robert K. Szilagyi" <[email-masked]>
Date: Tue, 17 Feb 1998 17:25:00 +0100

Dear Karl,
we recomend to use the Desktop Molecular Modeller (DTMM ver. 2.0) by
Oxford University Press. We are using this programme with its
crystallogtaphic extension at different level of undergraduate education
on chemist, chemical engineering, environmental engineering, material
engineering, chemical teacher training courses.
It is simple, easy to use and very nice molecular graphical
demonstrations (cliparts or animations) can be prepared.
The accuracy of the structures are between MM1 and MM2 level. The
relative energy is a bit worse due to the very simple potential energy
functions.
It is cheap and does not required much computer power to run.

If you wish to invest more and you need more accurate methods,
contacting the MSI Inc. is strongly recomended about the product line
Cerius2 - excellent tool for molecular simulations by force field
calculations. You should contact the WAVEFUNCTION Inc. as well about the
code Spartan, if you are interested in quantum chemical calculations.
Let me know if you need more information!
Best wishes,
-- 
 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
    Robert K. Szilagyi                  Mueller Laboratory
      ph.d. student                     Dept. Organic Chemistry
                                        University of Veszprem
   [email-masked]                 Veszprem, H-8201
                                        POB. 158; Egyetem u. 10.
 Phone:  +36 88 422022 extn. 395        HUNGARY
 Mobile: +36 20 745915
 Fax:    +36 88 427492                  http://mm1.vein.hu/

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  ********** All opinions are my own, NOT my employer's ! **********
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