From qojskd@uscmail.usc.es  Mon Mar 18 11:26:24 1996
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Date: Mon, 18 Mar 1996 16:20:43 +0100
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From: "Javier Sardina"  <qojskd@uscmail.usc.es>
To: CHEMISTRY@www.ccl.net
Subject: Freeware for NMR processing


Dear netters:

  It is a pleasure to announce that version 3.1.2 of the NMR processing program 
SwaN-MR is available, as a compressed-self-expanding file and a swaninfo.txt 
file, (via anonymous ftp) from the following repositories:

qobrue.usc.es
directory /ftp/pub/nmr/SwaN_MR_312

www.ccl.net
directory /pub/chemistry/software/MAC/Swan-NR

Or from the following gopher server:

gopher://www.ccl.net:73/11/software/MAC/Swan-NR

SwaN-MR is a FREEWARE program for the Macintosh (with FPU) and PowerMac. It 
processes and analyzes NMR spectra (1D to 4D, from Varian: XL, VXR, Gemini, 
Unity. Bruker: AC, AM, AMX. 20-bit files: Nicolet. Binary files: GE, MacFID. 
ASCII files: real part of transformed spectra). It is also very useful in 
annotating, printing and presenting spectra. The program has been written by:

Dr. Giuseppe Balacco
MENARINI RICERCHE s.p.a.
Via Sette Santi, 3
I-50131 Firenze
ITALY
phone: 39 55 56 80 339
fax:   39 55 56 80 419

In order to use SwaN-MR you need to write a SIGNED AND DATED LETTER (no fax or 
e-mail messages) to Dr. Balacco requesting a LICENSE. There is no fee for the 
license.

The program's capabilities include:
Weighting (9 different window functions)
FFT up to 256K points (real, complex, hypercompex, etcI)
Phase Correction (1 manual and 2 automatic options)
Magnitude representation
Baseline Correction (6 options, including 5th degree polynomials and 
trigonometric series)
BasePlane correction
Integration (manual and automatic in 1 and 2 dimensions)
Least Squares Fitting (to Lorentzian or Gaussian functions)
Quanto-mechanical simulations
Fast Linear Prediction
Digital Solvent Suppression
T1 calculation (inversion recovery)
Spectral Editing (algebraic addition and much more)
Symmetrization
Spectral simulation (up to 9 non-equivalent 1/2 spins -40 in total-)
AND MANY MORE...

WHATUS NEW IN VERSION 3.1.2
	in the historical part
1. Loading 2D files from disc is more than twice faster.
2. A progress-dialog in most converters.
3. The RResultsS window can mantain an almost unlimited quantity of text.
4. More compatibility with Bruker DRX files.
5. The command: Full Atomatic Baseplane correction.
6. The guest spectra donUt disappear with the commands RLoadS, RExtractS, etcI
7. The command RRaw DataS is more flexible.
8. A new converter for spectra in the ASCII format.
9. You can continue using keys like <+>, <->, etcI even when phasing.
10. The command TView/IntegralU.
11. Solvent Suppression is faster and friendly with background applications.
12. Digital Phase is faster in 2D spectroscopy.
13. <Option> + TSymmetrizeU = the new command TTransposeU
14. You can phase directly a 2D spectrum with the clock!
15. The manual has been written in English !!!!!
16. Many small errors have been corrected.

	in the spin simulation part:
1. More correct spin system simulations.
2. Error Analysis.
3. The duck icon performs a different action.
4. Fitting speed is orders of magnitude higher and does not depend on the TpullU
parameter.
5. J values may be linked one to another.
6. Lines may have either Gaussian on Lorentzian lineshapes.
7. There are 5 new fitting options.

  Happy NMR processing

        F. Javier Sardina
  Associate Prof. of Organic Chemistry            phone: (34)-81-591085
  Departamento de Quimica Organica                (34)-81-563100-Ext 4249
Universidad de Santiago de Compostela             fax:   (34)-81-595012
15706 Santiago de Compostela. SPAIN               e-mail: qojskd@usc.es


From owner-chemistry@ccl.net  Mon Mar 18 12:17:34 1996
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Date: Mon, 18 Mar 1996 17:32:46 -0800
From: Annett Fengler <qieby@mlucom.urz.uni-halle.de>
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Subject: fluorine parameters for AMBER4.1
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Dear subscribers,
I need fluorine parameters for the calculation with AMBER force field. I
have the version AMBER4.1 and the parameters I need are missing (bonding
angles OH-CT-F, CT-CT-F).

Dipl.-Chem. Annett Fengler
Martin-Luther-Universität Halle-Wittenberg
Weinbergweg 16
D-06120 Halle/Saale

From shenkin@still3.chem.columbia.edu  Mon Mar 18 16:29:34 1996
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Date: Mon, 18 Mar 96 16:05:48 -0500
From: shenkin@still3.chem.columbia.edu (Peter Shenkin)
Message-Id: <9603182105.AA20301@still3.chem.columbia.edu>
To: toni@athe.wustl.edu (Toni Kazic)
Subject: Re:  CCL:PRONUNCIATION ON CONFORMER
Cc: elewars@alchemy.chem.utoronto.ca, chemistry@www.ccl.net


> From chemistry-request@www.ccl.net  Mon Mar 18 15:22:28 1996
> 	con FORM			ME <- MF <- L
 ...
> 	/con/ |for| MA tion		L
> 
> So the stress is shifting between the second and third syllable...
> 
> 
> What is going on?  The etymologies are sketchy so I'll guess.  The verb
> "conform" comes into English quite early, and then mutates into adjectives
> and nouns ("conformable", "conformance", "conformer") but retains the
> stress on the second syllable.  
> ..."conformation" is in English a straight borrowing
> from Latin, and so retains its (classical?  surely Vulgate) pronunciation,
> allowing for compression of the last four letters into one sound.

> Notice that in no case is the stress on the first syllable.  Whether the
> chemical sense of the term derives from "conform" or "conformation" ...
> ...you can't use it to justify what I agree
> may be the most common pronunciation.  I suspect CONformer comes by analogy
> to ISOmer.  ...

"Conformation" has the primary stress on the third syllable, but
a secondary stress on the first.  This is why I think that "CON-for-mer"
is derived from the pronounciation of "conformation".  If you remove
the last two syllables of the latter, you're left with "CON-for".

The "ICE-o-mer" analogy only strengthens the argument in favor
of CON-for-mer, in my opinion, though I'm less convinced this is
it's origin.

Be all this as it may, I've had a lot of fun with this, and hope you 
all have also.  I promise to shut up on this topic starting now. :-)

On a far more clear-cut and embarrassing subject, Benzion Fuchs,
<bfuchs@post.tau.ac.il>, pointed out that the "In memorium" in 
my signature should have read "In memoriam".  I consulted Fowler's
"Modern English Usage" before making the "data" / "agenda" analogy,
and if I had consulted a mere dictionary before typing "In memorium",
I'd not have made the error.  Who was it who said that great 
discoveries are to be found in front of our very noses?  Thanks,
Benzion.  I've now made the change.

	-P.

**************** In Memoriam, Minnie Pearl, 1913-1996, RIP *****************
*** Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ., ***
*** NY, NY  10027;  shenkin@columbia.edu;  (212)854-5143;  FAX: 678-9039 ***
*** MacroModel home page: www.cc.columbia.edu/cu/chemistry/mmod/mmod.html***


From owner-chemistry@ccl.net  Mon Mar 18 17:17:15 1996
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	id AA10009; Mon, 18 Mar 1996 16:21:44 -0500
Date: Mon, 18 Mar 1996 16:21:44 -0500 (EST)
From: "Stephen R. Heller" <srheller@origin.gig.usda.gov>
To: jcicshelp <chemed-l@uwf.cc.uwf.edu>, chemistry@ccl.net,
        chminf-l@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu
Subject: Software to review
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18 March, 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 one (1) new software
product. I am looking for someone who is willing to review this
software product.  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 four 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 20 March 1996 (Wednesday), as I am
sure the software will be gone by then.

     I can be reached on Internet (SRHELLER@GIG.USDA.GOV).

     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 package I now have is:


SteamTab:Thermodynamic and Transport Properties of Steam version
1.0, from ChemicaLogic.

The software comes with a set of popular steam engineering
algorithms in the spreadsheet format as templates for Excel 7.0
for Windows 95 or Lotus 1-2-3 for Windows
 
Please specify which version (Lotus or Excel) you would like to
review!


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:  srheller@gig.usda.gov
WWW;     www.hellers.com/~steve

From jeg10@caleb.INS.CWRU.Edu  Mon Mar 18 18:17:14 1996
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	id SAA29479; Mon, 18 Mar 1996 18:09:33 -0500 (from jeg10)
Message-Id: <199603182309.SAA29479@caleb.INS.CWRU.Edu>
Date: Mon, 18 Mar 1996 18:09:33 -0500
From: jeg10@po.CWRU.Edu (Jennifer E. Grant)
To: CHEMISTRY@www.ccl.net
Subject: Looking for NMR freeware for PC?
Reply-To: jeg10@po.CWRU.Edu (Jennifer E. Grant)


   Cheers, to the herculean effort to develop an NMR freeware

program for the MAC. Could someone please direct me to a PC

analog? Nothing but 486s at my end.

Jennifer
Dept. Biochemistry
CWRU

--
			"Wer denkt, schafft"
Jennifer E. Grant                    
Department of Biochemistry                Phone: (216) 368-3250
Case Western Reserve University