Subject: Software for Review

From: "Stephen R. Heller" <[email-masked]>
Date: Thu, 25 Jul 1996 16:09:00 -0400 (EDT)

25 July, 1996

Subject:  Computer Software for Review

     As the Software Review Editor for the ACS Journal of
Chemical Information and Computer Science (JCICS) I often get
software for review in the journal.   I have three (3) new
software/database products.  I am looking for people who are
willing to review these software products.  In return for the
review which is published in JCICS you get to keep the software
or database.  The review should be completed in 1-3 months.  The
length of the review is 4-10 double spaced typed pages.  Sample
reviews can be found in most of the recent issues of JCICS.

     Please try to give me some (short) reason to choose you over
another person. 

     I have tried this approach for about the past six years and
it is working reasonably well. (REMINDER: For those who haven't
finished your reviews of software sent months and months ago,
this last sentence does not apply to you!)  As a result, I am
continuing this new method to find reviewers using this e-
mail/user group system.  I reserve the right to abandon this if
it is a problem, or inappropriate.  I will not notify people if I
have found a reviewer.  If you don't hear from me within a few
days I have chosen someone else to review the particular package.

     As I get many, many, (too many) replies to this message,
please do not respond after 27 July 1996 (Saturday), as I am sure
the software will be gone by then.

     I can be reached on Internet ([email-masked]).

     PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX
NUMBER!!!  (I send the software by Federal Express.)  Without
this information I WILL NOT consider your request.

     Steve Heller

The packages I now have are:

1. Accord for Microsoft Excel (PC Edition), version 2.0 from
Synopsys in Leeds, UK.  Allows one to manage and analyze chemical
data within the Excel spreadsheet program. Works with Excel
version 5.0. Requires Excel.

2. Gower Chemical Reference Series of five databases consisting
of five CD-ROM's from Ashgate Publishing. The company has
requested that just ONE person review all six products to give a
comprehensive review of all of the data available in these
reference series.  The six are:
a. Cosmetics & Personal Care

b. Food Additives
c. Plastic & Rubber Additives
d. Pharmaceutical Additives
e. Industrial Surfactants
f. Gardner's Chemical Synonyms & Tradenames

3. Cognos, version 1.3 for the Macintosh.  Cognos is a reaction
retrieval system from InfoChem in Munich, Germany.  The system
comes on a CD-ROM.

Steve Heller, USDA, ARS, Plant Genome Project
Bldg. 005, Room 337
Beltsville, MD 20705-2350 USA
Phone: 301-504-6055   FAX: 301-504-6231
E-mail:  [email-masked]
WWW:     www.hellers.com/~steve

From [email-masked] Jul 27 10:42:37 1996
Date: Tue, 25 Jun 1996 13:24:00 +0900
From: "JDA03546@niftyse" <[email-masked]>
To: "Park, Tae-Yun" <[email-masked]>
Subject: RE:CCL:M:HELP!(urgent):theoretical discr
Status: RO
Content-Length: 1537

Hi Park,
I'm studying zeolite by means of coputational techniques.
Regarding to your post, there are millions of literatures about
the computational simulations on zeolites, both by MD and MO.
So why don't you search the literature first?
Anyway, for the mechanism of the hydrocarbon cracking over zeolite,
you may start from the report by R. A. Santen, et. al. appeared on
Cat. Lett., 27, p345, 1994, and ibid. 28, p211, 1994.
Good luck.
---
Teraish Kazuo
TEL:0492-66-8375
FAX:0492-66-8359
E-MAIL:[email-masked]

-------------------------------------------------------
PART II
      Subject: Heat of formation calculation using MOPAC.
-------------------------------------------------------
####################(questions)########################

Hi!

I have a question on the parameters in MOPAC. 

I'm tring to calculate the heat of formation 
for more or less 100 different gas-phase 
carbenium ions.

Which parameter would be suitable for this 
calculation? PM3? AM1?

I tried to compare the results obtained 
from MOPAC with a few experimental data 
available in the literature, and found 
that AM1 is much closer to those experimental 
data than the case of PM3 when the molecule
contains the cabon atoms up to 5.  

According to the manual of MOAPC, however, 
PM3 is more improved parameter than AM1!

My question is that the AM1 would also produce 
better result if the molecule becomes larger 
(upto C8)? 

Any suggestion would be greatly appreciated.

#####################(answers)##########################

From [email-masked] Jul 27 11:24:11 1996
Date: Wed, 10 Jul 1996 12:49:16 -0400 (EDT)
From: Stanislaw Oldziej <[email-masked]>
To: [email-masked]
Subject: Transition state
Status: RO
Content-Length: 1637

Hi

1. In my opinion you substrates and product are to "far" one to each 
anothera. Try to optimize substrate compex and products. You should 
expect that substrates are formed pi-complex stabilized by interaction 
between empty p-orbital of the carbocation and pi-orbitals of ethylene. I 
thing that distans carbon-carbon should be in range 3-2.2 A but not 8 
(see your input). If you have optimized complexes than run SADDLE.

2. If you not find TS using procedure from point 1. Try PATH option with 
changing distance between two atoms your input schould look like:

CHARGE=1 PRECISE
Me--->p methylation activated complex
 
C     .000000  0     .000000  0     .000000  0    0   0   0
C    1.500000 -1     .000000  0     .000000  0    1   0   0
C    1.418947  1  116.688263  1     .000000  0    2   1   0
H    1.118077  1  111.116249  1  -59.952415  1    1   2   3
H    1.119762  1  109.783371  1 -179.449097  1    1   2   3
H    1.118210  1  111.069687  1   61.123405  1    1   2   3
H    1.150598  1  110.672989  1  174.990601  1    2   1   4
H    1.150955  1  110.650314  1   64.874481  1    2   1   4
H    1.109621  1  121.247902  1 -179.729874  1    3   2   1
H    1.110257  1  121.556961  1     .300391  1    3   2   1
0     .000000  0     .000000  0     .000000  0    0   0   0
2.0 3.0 4.0 5.0 6.0 7.0 8.0

You can start from product to substrates (like in example) or in reversed 
direction. After this you should select structure with the highest energy 
and try to optimized it by NLLSQ and/or TS.

3. You should done calculation using another methods AM1, PM3

Stanislaw Oldziej

P.S. Sorry for my still bad English