Subject: Re: MM+ in new HYPERCHEM

From: [email-masked] (Thomas Slee)
Date: Mon, 24 Jan 1994 16:26:01 -0500

Slawomir Filipek writes...
| 
| When I used MM+ in the new version 3.0 of HyperChem I got the following:
|                  O
| compound:   R1-N-C-N-R2       R1=R2 (identical topology and charges)
|                H   H
| results (single point of energy for part of molecule): 
| 
|       MM+ (bond dipoles)  MM+ (atomic charges)  AMBER   OPLS
| ------------------------------------------------------------
| R1       -1.                     -5.             -37.   -40.
| R2       -3.                   -437.             -39.   -46.
| 

HyperChem questions may be better dealt with on the HyperChem
e-mail group (join at [email-masked]).

The energy for the atomic charges calculation depends on how
those charges are generated.  Did you assign charges manually,
or from an SCF calculation, or from ChemPlus?  Please let me
know details via e-mail (better not to the whole list) and 
I'll look into it further for you.

		Tom Slee
-- 
Tom Slee
Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 
Internet:  [email-masked]		Tel. (519) 725-4040