Subject: the MM2 (big) family

From: Alexandre Hocquet <[email-masked]>
Date: Wed, 12 Mar 1997 20:57:03 +0000

Dear CClers,

I am currently attempting to make a census of the MM2 versions,
those natural sons that are based upon, but not identical
 to (they are no clones) one of the official Allinger's MM2 
versions.

Of course they are thousands if one counts as a new version a MM2 to
which were added a few parameters.

For the purposes of my inventory, i will define a *different* version,
one that differs in :
- the equations of the force field terms (stretch, Van der Waals...)
- the definitions of the nonbonded terms (point charges for bonds
dipoles)
- the treatment of conjugation
- evaluating parameters that are not defined
- recognizing substructures
- treatment of strucures with more than 4 bonds attached to an atom

Taking (Gundertofte et al., J.Comput.Chem., 1996, p429) as a starting
point,
i can name :

MM2*(Macromodel) : Mohamadi et al., J.Comput.Chem., 1990, p440

"MM2" (Chem3D) : no reference

MMX (PC model) : Gajewski et al., Advances in Molecular Modeling, Liotta
Ed, JAI Press, Greenwich, CT, 1990
**If someone has a reprint of this reference, i am highly interested**

an MMP2 variant : Liljefors et al., J.Comput.Chem., 1985, p478

Furthermore i can quote :

MM+ (Hyperchem) : no reference

MM2X (Optimol) : Holloway et al., J.Med.Chem., 1995, p305

If you know others, please let me know. Also, if you know other criteria
that could be pertinent to define a *different* version, do not hesitate
either.

I will of course summarize if sufficient interest.

-- 
Alexandre Hocquet

Laboratorio de Cristalografía
Facultad de Ciencias Físicas
Universidad de Chile
Blanco Encalada, 2008
Santiago Centro
Chile
fono : 56 2 678 45 19
fax : 56 2 696 73 59
email : [email-masked]

>From [email-masked] Wed Mar 12 17:40 EST 1997
Date: Wed, 12 Mar 97 17:38:04 EST
From: "Janet Del Bene" <[email-masked]>
To: [email-masked]
Subject: 97.07.10 Buckingham Conf (Opt/Elec/Magn. Properties of Molecules)

   OPTICAL, ELECTRIC AND MAGNETIC PROPERTIES OF MOLECULES:
           A conference to celebrate the career of
                 Professor A. D. Buckingham
               July 10-13 1997 Cambridge, UK

              FINAL CIRCULAR AND REGISTRATION FORM

Preliminary Programme: (subject to change)
=====================

Thursday July 10 1997
---------------------

12.00 - 13.30  Lunch at Pembroke College
13.00 - 14.15  Registration at the Department of Chemistry

14.15 - 14:30  Opening Remarks: Prof Alec Broers,
               Vice Chancellor of Cambridge University
14.30 - 15.10  An outline of the career of David Buckingham:
               D. P. Craig (ANU, Australia)
15.10 - 15.55  Invited Keynote Lecture:
               D. R. Herschbach (Harvard, USA)

15.55 - 16.25  Afternoon Tea

16.25 - 17.10  Invited Keynote Lecture:
               A. H. Zewail (Caltech, USA)
17.10 - 17.40  D. M. Neumark (Berkeley, USA)
17.40 - 18.10  C. A. de Lange (Amsterdam, Netherlands)

18.30          Conference photograph
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20.45          Reception in the Old Library, Pembroke College
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Friday July 11 1997
-------------------

9.00 - 9.45    Invited Keynote Lecture:
               W. Klemperer (Harvard, USA)
9.45 - 10.15   R. J. Saykally (Berkeley, USA)
10.15 - 10.45  J. M. Hutson (Durham, UK)

10.45 - 11.10  Morning Tea

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13.00 - 14.15  Lunch at Pembroke College

Early afternoon free until:

16.30 - 18.30  Poster Session at Pembroke College
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19.30          Dinner at Pembroke College

Saturday July 12 1997
---------------------

9.00 - 9.45    Invited Keynote Lecture:
               J. A. Pople (Northwestern University, USA)
9.45 - 10.15   P. W. Fowler (Exeter, UK)
10.15 - 10.45  J.-L. Rivail (Nancy, France)

10.45 - 11.15  Morning Tea

11.15 - 12.00  Invited Keynote Lecture:
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12.00 - 12.30  G. L. D. Ritchie (UNE, Australia)

13.00 - 14.15  Lunch at Pembroke College

15.00 - 15.30  P. J. Stephens (UCLA, USA)
15.30 - 16.00  L. D. Barron (Glasgow, UK)

16.00 - 16.30  Afternoon Tea

16.30 - 17.15  Invited Keynote Lecture:
               N. C. Handy (Cambridge, UK)

19.00          Reception at Pembroke College
19.30          Conference Banquet at Pembroke College

Sponsored by:
======Elsevier
Taylor & Francis
Shell
CCP6

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   OPTICAL, ELECTRIC AND MAGNETIC PROPERTIES OF MOLECULES:
           A conference to celebrate the career of
                 Professor A. D. Buckingham
               July 10-13 1997 Cambridge, UK

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