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]