Subject: MM+ in new HYPERCHEM

From: "Slawomir Filipek" <[email-masked]>
Date: Mon, 24 Jan 94 12:44:08 +0100

I know, HyperChem is a very good program, but
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.

Results for MM+ (atomic charges) are in obvious way incorrect.
Since I have another compounds with atom types that only MM+ can cope with, 
I will be glad to hear from you how to resolve this problem.

HIN file for the molecule is available upon request.
_________________________________________________________
|Dr  Slawomir Filipek|                                  |
| Dept. of Chemistry |  e-mail: [email-masked] |                               |
|  Univ. of Warsaw   |__________________________________|
|   1 Pasteur St     |  tel.: (+48 22) 220211 ext. 130  |
|  02-093  Warsaw    |  fax:  (+48 22) 225996           |
|      POLAND        |                                  |
_________________________________________________________

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From: <[email-masked]>
Date: Mon, 24 Jan 1994 15:55:41 +0100

Hi, 

I have the mail about the problem with charges in MM+.

I was wondering how do you get charges at all ?

--------------------------------------------------------------
Francois Savary

Department of Physical Chemistry
University of Geneva
30, quai Ernest-Ansermet
CH-1211 Geneva 4

phone  : +4122 702 65 32
fax    : +4122 702 65 18
e-mail : [email-masked]
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