HDTenEightyP/NetNews huggingface dataset:
From: u926135@tasman.cc.utas.edu.au (Adrian Hassall Lewis)
Subject: comp chem on the RS/6000?
Summary: need info on comp chem software for the RS/6000
Keywords: rs/6000 computational chemistry
Organization: University of Tasmania, Australia.
Date: Sat, 3 Oct 1992 14:42:58 GMT

IBM advertises the companies listed below as having computational 
chemistry packages for its RS/6000 workstations.

Aspen Technology Inc - Cambridge, MA, USA
            Ph: (617) 497-9010 Fax: (617) 497-7806
Biosym - San Diego, CA, USA
            Ph: (619) 597-9707 Fax: ??
Chemical Design - ??, UK
            Ph: (201) 529-3323 Fax: 44-865-250-270
Gaussian Inc - Pittsburgh, PA, USA
            Ph: (412) 621-2050 Fax: (412) 621-3563
Molecular Simulation Inc - Sunnyvale, CA, USA
            Ph: (408) 732-9090 Fax: (408) 732-0831
Simulation Sciences Inc - Fullerton CA, USA
            Ph: (714) 879-9180 Fax: (714) 447-4107
Tripos - St. Louis, MO, USA
            Ph: (314) 647-1099 Fax: (314) 647-9241
Wavefunction Inc - Irvine, CA, USA
            Ph: (714) 955-2120 Fax: ??

Unfortunately, I haven't been able to get any information on the 
various packages on offer; the information below is about all I've 
been able to get.  Yes, I have talked to IBM locally, but whilst being 
very helpful, they weren't very helpful (if you know what I mean) (the 
list is from IBM).

Primarily, I'm trying to find contact addresses (preferably e-mail) 
for AUSTRALIAN distributors of these packages.  But _not_ Biosym, I 
have theirs (Insight II is the only one of these packages that I've 
used - on the SG Iris).  In addition, it would be great if there are 
any reviews/comparisons of these packages that anyone knows of.  Also, 
any comments are welcome.

The sorts of molecules I'm interested in are small polycyclic aromatic 
and aliphatic (cage) systems, with heteroatoms in the rings.  The 
types of investigations would include looking at thermal and kinetic 
stabilities, decomposition pathways, and especially the molecular 
orbitals (for example - are the 'aromatic' systems 
aromatic/antiaromatic/non-aromatic?).

The workstation is a basic RS/6000 320 (maybe a 220 as well), and I 
want to know what sort of system upgrades are advisable. 

Please e-mail any responses to u926135@minke.iasos.utas.edu.au
Thanks in advance,
                  ajax

(relatively) new user, please excuse any bludners.

Newsgroups: sci.chem
From: chrism@col.hp.com (Chris Magnuson)
Subject: Surfactants?
Date: Mon, 28 Sep 1992 18:37:29 GMT
Organization: HP Colorado Springs Division

  My gen chem book is a bit vague on the topic of surfactants.  It does 
say that surfactants reduce tension between molecules (lower viscosity) 
but it does NOT say how this is accomplished.  How are surfactants
composed chemically that they can do this?

Thanks,
chrism@col.hp.com
From: billw@regal.cisco.com (William )
Newsgroups: sci.chem
Subject: Re: H2SO4 + Chlorox ???
Date: 5 Oct 92 00:27:18
Organization: cisco Systems, Inc.
Distribution: bl
NNTP-Posting-Host: regal.cisco.com
In-reply-to: dlp@cbnewsk.cb.att.com's message of Thu, 1 Oct 1992 13:09:35 GMT

    Last night on the news here in Atlanta there was an evacuation of a 
    food market because of poison gas.  It seems that in the meat department
    that they used H2S04 and Chlorox to dissolve a clogged drain.

I'm pretty sure that a stong acid and a hypochlorite like bleach will
give you chlorine gas.  It's reasonably nasty stuff (the Germans used
it for gas attacks in WW1, and they evacuated the classroom when some
of the stuff I made in high school got loose...)

BillW
Newsgroups: sci.chem
From: ivan@erich.triumf.ca (Ivan D. Reid)
Subject: Re: natural and synthetic elem
News-Software: VAX/VMS VNEWS 1.41    
Keywords:  It's nowt but semantics...
Organization: TRIUMF: Tri-University Meson Facility
Date: Fri, 2 Oct 1992 16:30:00 GMT

In article <Qen56IW00Uh7E1p2xe@andrew.cmu.edu>, Paul Karol <pk03+@andrew.cmu.edu> writes...
>In arguing that perhaps muonium is the lightest unstable element
>(positively charged mu-meson, mass ~200 electron masses plus an
>electron), it's surprising that a muonium advocate would overlook the
>existence of positronium, which is unstable and 200 times lighter still.
	However, positronium is not regarded as an isotope of hydrogen, as it
has no nucleus, both particles being the same size (reduced masses: 3H -- .9998
1H .9995 Mu .9952 Ps 0.5).  Positronium "chemistry" is quite different to
H-atom chemistry.

> However, an element is supposed to be characterized by the number of
>unit charges in its nucleus; an atomic nucleus is defined as being
>composed of Z protons and N neutrons, collectively A nucleons.  The
>neutron has Z=0 and N=1.  The muon is nothing but a heavy electron, and
>the positron in positronium is an antielectron.  They should not be
	Nitpick: the mu- is a heavy electron, the mu+ its antiparticle.

>referred to as atoms in the usual sense.  Muons and electrons are
>leptons, not nucleons:  neutrons and protons are baryons.  Different
>particle classifications.
	I'm not a chemist (I just play one on the net :-) so I don't have any
chemistry text books.  My Resnick & Halliday does say "Atoms are made up of a
dense, positively charged nucleus, surrounded by a cloud of electrons."  On
that definition, Mu is in, Ps is out.
> 
>Incidentally, chemistry of positronium has been studied since the late
>1940s and positronium's lifetime during reactions is about 1000 times
>shorter still than muonium's, yet the measurements use standard
>fast-electronics techniques.
	No arguments with that.  Sometimes Mu's boring 'cos it stays around
so long :-).
> 
>Paul J. Karol
>Nuclear Chemist 
> 
Ivan Reid, Paul Scherrer Institute, CH.     			ivan@cvax.psi.ch
Atomic Physicist
Newsgroups: sci.chem
From: pkrause@triton.unm.edu (Paul Krause CIRT)
Subject: Re: Teflon on pans
Date: Wed, 30 Sep 92 23:56:58 GMT
Organization: University of New Mexico, Albuquerque NM


Paul's son here...
From what I've heard before (and also seen somewhat), I believe that
to get the teflon to stick, they (they being manufacturers and such) 
rough up the surface to be coated.  I don't think that smooth surfaces
stick to teflon, but teflon will stick to rough surfaces.
From: csmjp@cybaswan.UUCP (M J Poole)
Newsgroups: sci.chem
Subject: Re: Beeswax Synthesis
Date: 2 Oct 92 16:01:05 GMT
Organization: University College Swansea

Help! ...

Does anybody have (or know of anybody who does) a computer-based model
of a C60 carbon atom.

Please email me at csmjp@uk.ac.swan.pyr with "For cstom" in the subject line.

Thanks in advance .. Tom Simpson 
Newsgroups: sci.chem
From: ivan@erich.triumf.ca (Ivan D. Reid)
Subject: Re: natural and synthetic elem
News-Software: VAX/VMS VNEWS 1.41    
Organization: TRIUMF: Tri-University Meson Facility
Date: Thu, 1 Oct 1992 16:28:00 GMT

In article <oemjEXS00YV9M1KFcw@andrew.cmu.edu>,
	 pk03+@andrew.cmu.edu (Paul Karol) writes...
>"But Tc is the smallest _unstable_ element.."
> 
>Actually, the neutron, with Z=0, could be considered the smallest
>unstable element.
> 
	Not sure I'd classify the neutron as an element.  The lightest true
atom is muonium (Mu); with an average lifetime of 2.2 micro-seconds, it's
pretty damn unstable too.  You can do some really neat chemistry with it :-).

>Paul J. Karol
>Nuclear Chemist

Ivan Reid, Paul Scherrer Institute, CH.     			ivan@cvax.psi.ch
Muonium Chemist
From: iac1@ra.msstate.edu (Ian Chen)
Newsgroups: sci.chem
Subject: Mechanism
Summary: anybody know ?
Keywords: mech., nonxynol
Date: 30 Sep 92 19:24:06 GMT
Organization: Mississippi State University

Some friends of mine and me were wondering, just out of curiosity, does
anybody know the mechanism of the spermicide nonxynol-9 ?  I found the
structure on an earlier post on there, but never remember to ask if 
anybody knew the mechanism till now... please e.mail if you know...

Thanks in adv.,
ian

-- 
-------------------------------------------------------------------------------
| Ian Chen a.k.a. Merlin @ Quartz, IscaBBS, and MARS      iac1@ra.msstate.edu |
| Co-owner of the Official Fuzzy Blue Blanket (tm)        iac1@msstate.bitnet |
| "It's not that, it's the chemistry..."        Keep the candle burning...    | 
Newsgroups: sci.chem
From: cs_jh@cox.nsac.ns.ca (Dr Jeff Hoyle)
Subject: Re: St. Anthony
Organization: NS Agricultural College
Date: Tue, 29 Sep 1992 12:45:58 GMT

In article <1992Sep17.202907.36111@ux1.cts.eiu.edu> cfthb@ux1.cts.eiu.edu (Howard Black) writes:
>From: cfthb@ux1.cts.eiu.edu (Howard Black)
>Subject: Re: St. Anthony
>Date: Thu, 17 Sep 1992 20:29:07 GMT
>In article <tholle16.716750453@ursa> tholle16@ursa.calvin.edu (Tim Hollebeek) writes:
>>Could people please stop replying to St. Anthony?  I have my newsreader
>>set to ignore his articles, but I still have to wade through everyone's
>>posted replies to him.  Please flame him via e-mail.  Thank you very
>>much.
>
>    That's what your "n" key is for.  I would not classify many of the
>St. Anthony articles to be flames, and the ones that are, I can hit "n" if
>I want.
>
>>sci.chem.organic is a great idea, methinks.  Maybe if there were
>>more sci.chem.* groups, the volume would increase to fill them.  I've
>>seen this phenomenon occur several times on Usenet.
>
>    I too would support a sci.chem.organic newsgroup.
>-- 
>   ******************************************************************
>     Howard Black                             cfthb@ux1.cts.eiu.edu
>     Department of Chemistry                  Eastern Illinois Univ. 


I agree with this sentiment
Newsgroups: sci.chem
Subject: Fullerene C60 reduction potential.
From: lunazzi@boifcc.cineca.it (Mauro Andrea Cremonini)
Date: 5 Oct 92 14:19:18 +0100


Does anybody measured the C60 reduction potential?
I mean the potential for the following reaction:

                              ._
           C60 ----------> C60

Bye and good work to everyone!
Mauro
                

|===================================|    /\
|Mauro Andrea Cremonini (IW4BOX)    |   //\\
|Dept. Organic Chemistry            |  ///\\\
|University, Bologna, ITALY         |  \\\///
|e-mail lunazzi@boifcc.cineca.it    |   \\//
|===================================|    \/
From: mjf9968@rigel.tamu.edu (Pi(3.143832666))
Newsgroups: sci.chem
Subject: Re: Bleach and Teflon
Date: 30 Sep 92 18:04:00 GMT
Article-I.D.: rigel.30SEP199213040743
Followup-To: sci.chem
Organization: Texas A&M University, Academic Computing Services
News-Software: VAX/VMS VNEWS 1.41

In article <cfarmer-300992094200@mac20-152.ncsa.uiuc.edu>, cfarmer@ncsa.uiuc.edu (Chuck Farmer) writes...
>Is there any need to worry about splashing or longer exposures of bleach on
>teflon. I need to know because I use a bleach solution for sterilization
>and my SO couldn't survive without teflon.
> 
>Chuck

	In a word-- no.  Bleach is, from a chemsitry lab perspective, 
	pretty tame stuff.

	Of course, trust your own senses utmost.  If the teflon seems 
	to be degrading, STOP.

	Living better through chemistry,
	Mike "Pi" Freeman
	MJF9968@rigel.tamu.edu
Newsgroups: sci.chem
From: hurst@hyper.hyper.com (Graham Hurst)
Subject: Re: 3D modelling software
Reply-To: hurst@hyper.UUCP (Graham Hurst,,)
Organization: HyperCube Inc. 
Date: Mon, 28 Sep 1992 16:18:05 GMT

In article <66633@cup.portal.com> kr@cup.portal.com (Markus XXX Krummenacker) writes:
>Q.3 (9/26/92) Slower Energy Minimization
>I am using the two programs HyperChem and PolyGraf on the same SGI workstation,
>so I can compare their performance a little bit. Though I have not investigated
>this by benchmarking, it seems to me that energy minimizations in HyperChem
>regularly takes up a lot more time than on PolyGraf. Are there any efforts
>at HyperChem to optimize the minimization-algorithms or is that rather low
>on the priority list ?

There are lots of variables here: convergence criterion, algorithm chosen,
modelling method, etc.  Assuming you have identical systems, modelling
method (i.e. potential surface) and convergence criterion, and still see
HyperChem taking longer, see which algorithms you are using in the two
programs.

The algorithms common to all methods in HyperChem are steepdest descent and
two flavours of conjugate gradient (Fletcher-Reeves and Polak-Ribiere).
Quasi-Newton or variable metric methods (such as Davidon-Fletcher-Powell,
Broyden-Fletcher-Goldfarb-Shanno) that build up 2nd derivative information,
truncated Newton methods that explicitly calculate some of the 2nd
derivatives (Ponder-Richards, Schlick-Overton), or full Newton-Raphson,
often converge more quickly at the expense of increased storage (O(N^2)
for the full Hessian) and the introduction of a radius of convergence
(i.e. they are not globally convergent, though most implementations revert
to conjugate gradient or something to make them convergent).

For HyperChem we chose the more memory efficient and globally convergent
optimizers, but we do intend to add more optimization methods in the future.
For the MM+ force field (an extension of MM2) block-diagonal Newton-Raphson
optimization is available in HyperChem, and it is often quicker close to
the minimum. Far from a minimum I think that there is less to choose between
algortithms, including quasi-Newton and truncated Newton.

How much did you pay for the two programs? ;-)

Hope this helps shed some light,

Graham
Newsgroups: sci.chem
From: dsmith@uoft02.utoledo.edu
Newsgroups: sci.chem
Subject: Re: organic chemistry
Date: 27 Sep 92 23:26:06 EST
Organization: University of Toledo, Computer Services

In article <1992Sep27.185402.9516@unixg.ubc.ca>, wade@ucs.ubc.ca (Doug Wade) writes:
> Way back in the early 70's I went to 3 national/international science fairs
> with organic chemistry projects. Since then I have had nothing to do with
> chemistry and only recently pulled down from the attic my piles of texts and such.
> Looking through it brought back a bunch of memories. One thing I noticed is that
> nomenclature seems to have changed quite a bit. My final project had to
> do with polymerization and one of the components used was called
> "bis-phenol A". Tried looking that up in recent books but couldn't find it.
> What is it known as now?
> 
This compound name has not changed to the best of my knowledge.  It is 
commonly referred to as "polycarbonate", or PC.  It is a transparent polymer
used for windshields and other areas where material fracture by a ballistic
object must not lead to shatter or obscured vision.  The more correct name
is (I believe) poly(bisphenol A) carbonate.

Doug Smith
Assistant Professor of Chemistry
The University of Toledo
From: nick@moldes.ucsc.edu
Newsgroups: sci.chem
Subject: Environmental Chemistry courses
Date: 29 Sep 92 18:00:32 GMT
Organization: UCSC Molecular Engineering Laboratory
NNTP-Posting-Host: moldes.ucsc.edu

We are considering development of a new course in environmental chemistry
and would like to hear from anyone that has such a course about the content,
level, and clientel.  Thank you for your help.

Nicolas Ladizinsky
University of California
Santa Cruz, CA
95064
nick@secs.ucsc.edu
From: khartman@fnalc.fnal.gov
Newsgroups: sci.chem
Subject: Re: H2SO4 + Chlorox???
Date: 3 Oct 92 17:51:26 GMT
Organization: Fermi National Accelerator Lab
X-Posted-From: fnalc.fnal.gov
NNTP-Posting-Host: sol.ctr.columbia.edu

Dan,

	When Sulfuric Acid (H2SO4) and Clorox (Sodium Hypochlorite) are
mixed, Chlorine gas is released.  Chlorine is a greenish-yellow gas that
is HIGHLY poisonous, so much so that it was used during World War I for
a poison gas.  If you read the labels on Chlorine bleach bottles, or 
kitchen cleanser cans, you will see a warning about mixing these products
with acids or alkalies, (Drano, Ammonia, etc).


							Ken Hartman
From: hoey@zogwarg.etl.army.mil (Dan Hoey)
Newsgroups: sci.chem
Subject: Re: Why not mix bleach and ammonia?
Date: 5 Oct 92 19:55:39 GMT
Organization: Naval Research Laboratory, Washington, DC

djclute@cwis.unomaha.edu (Daniel Jonathan Clute) writes:

>	I've always been told that a person should NOT mix ammonia and bleach
>together; I suppose because chlorine gas is formed.

No, I read you get chloramine, which forms dichloramine (explosive),
nitrogen trichloride (explosive), and hydrazine (extremely poisonous).
If you just want to snort some chlorine, this is overkill.

Your vital signs may vary.  Don't try this at home.  It is a violation
of federal law to use these products in a manner inconsistent with
their labelling.

Dan Hoey
Hoey@AIC.NRL.Navy.Mil
From: rhay@ersys.edmonton.ab.ca (Robert Hay)
Newsgroups: sci.chem
Subject: Plastics Engineering
Date: Mon, 05 Oct 92 09:28:26 MDT
Organization: Edmonton Remote Systems #1, Edmonton, AB, Canada

I was wondering if anyone knew of a good book on plastics engineering.  I 
am trying to determin what materials would be plyable and hold there form 
yet not be damaged or weakend by the formation.  I also am considering 
using nylon at this point for my project but I was hoping to find a 
softer more viscus material.  Any ideas?

Robert Hay

Robert Hay              rhay@ersys.edmonton.ab.ca 
Newsgroups: sci.chem
From: moroney@ramblr.enet.dec.com
Subject: Re: Testing for lead
Organization: Digital Equipment Corporation
Date: Wed, 7 Oct 1992 03:24:21 GMT

In article <1992Oct6.142556.9030@iccgcc.decnet.ab.com> sabat@iccgcc.decnet.ab.com writes:
>Is there a simple inexpensive way I could test for lead in some paint chips
>from my house myself or do I need to take a sample to some paint testing
>laboratory?  Thanks for your help.

There is a lead test kit at some hardware stores.  A cotton swab swabbed on
paint samples turns pink if there's lead in the paint.

Not that cheap, though cheaper than a lab.

-Mike
Newsgroups: sci.chem
From: knapp@spot.Colorado.EDU (David Knapp)
Subject: Re: Teflon on pans
Organization: University of Colorado, Boulder
Date: Thu, 1 Oct 1992 21:12:14 GMT

In article <1992Sep30.174945.13033@Princeton.EDU> ksthorn@phoenix.Princeton.EDU (Kurt Stephen Thorn) writes:
>In article <1992Sep29.005433.18155@generic.uucp> taob@generic.uucp (Brian Tao) writes:
>>BTW, how do you stick Teflon to the inside of a pan if it isn't supposed
>to stick to anything?  :)
>
>I'd like to know this also - I've got an application where I'd very much like
>to Teflon coat a metal cylinder (to insulate it).  It would be used for food
>handling.  If anyone could give some leads on this, I'd be very appreciative.
>
>Kurt Thorn
>ksthorn@phoenix.princeton.edu
>
>


It is held to the pan *physically*. Small pockets ('caves') are etched into
the surface of the metal and teflon is forced into those pockets and onto
the pan. Those pockets are like little hands holding the teflon there.
No chemistry involed in the sticking.

It is not trivial the way they acheive such success. The way the pockets
are created, their size, distribution etc as well as the process to put the
teflon *into* them is proprietary.

What type of situation would make teflon a good insulator? Are you talking
electrical or thermal?


-- 
David Knapp                                      University of Colorado, Boulder
Perpetual Student                                   knapp@spot.colorado.edu
From: moroney@ramblr.enet.dec.com
Newsgroups: sci.chem
Subject: Re: Beeswax Synthesis
Date: 1 Oct 92 15:46:26 GMT
Organization: Digital Equipment Corporation


Frederick P. Proni (pronif@lonex.rl.af.mil) writes:
> Does anyone know if beeswax can be synthesized by other means than honey
> bee metabolic processes?  I've been told it can not.  

A beekeeping book I have states that beeswax cannot be synthesized, it
must be produced by the bees.

-Mike
Xref: sparky sci.cryonics:583 news.answers:3232
From: tsf+@cs.cmu.edu (Timothy Freeman)
Newsgroups: sci.cryonics,news.answers
Subject: Cryonics FAQ 8: Communications
Summary: This posting contains a list of Frequently Asked Questions
   and their answers about cryonics, the practice of carefully preserving
   very recently clinically and legally dead people in hopes that they can be
   revived in the future.  It should be read
Date: 1 Oct 92 14:04:32 GMT
Article-I.D.: cs.part8_717948123
Expires: Sat, 14 Nov 1992 14:02:03 GMT
Followup-To: sci.cryonics
Organization: School of Computer Science, Carnegie Mellon
Supersedes: <part8_716053026@cs.cmu.edu>

Archive-name: cryonics-faq/part8

		      Section 8: Communications

(You can fetch cryomsg "n" by sending mail to kqb@whscad1.att.com or
to kevin.q.brown@att.com with the subject line "CRYOMSG n".  The index
to this FAQ list is cryomsg "0018.1".)

8-1.  How can I get more information?

Steve Bridge's "Introduction to Cryonics" gives a quick, three-page
overview of cryonics. This overview is cryomsg 972.

For a more detailed introduction, including a discussion of the
scientific evidence that freezing injury may be repairable, read the
booklet "Cryonics: Reaching for Tomorrow", which is available from the
Alcor Life Extension Foundation (Question 6-4 has the address).  The
first copy is free.  It also includes an extensive Question and Answer
section.

The books "Engines of Creation" and "Unbounding the Future", by
K. Eric Drexler, et al. describe nanotechnology (also called
molecular nanotechnology or molecular engineering).  This is the
kind of technology needed to revive anyone preserved with today's
methods of cryonic suspension.

The largest three suspension organizations each have newsletters.  For
contact information about on them, see the answer to Question 6-4.

8-2.  What is a cryomsg?  How do I fetch one?

There has been a cryonics mailing list since July 1988.
Cryomsg's are mostly the archived messages from this mailing list.  

To get a cryomsg, send mail to kqb@whscad1.att.com or to
kevin.q.brown@att.com with the subject "CRYOMSG nnn nnn" where the
nnn's are the numbers of the cryomsg's you want. Cryomsgs numbers
100, 200, ..., 900 have one line summaries of the preceding 100
cryomsg's.  Message number 0000 has a top level index, and message
number 0001 has the subjects of all of the messages.  Message 0004
has a list of cryonics suspension organizations and also
cryonics-related organizations and publications.  Message 0005 is
entitled "Suggested reference messages for new subscribers". 
Newsgroups: sci.cryonics
From: hitt@Xenon.Stanford.EDU (Daniel Hitt)
Subject: verification of suspensions, auditing body counts
Summary: How to verify bodies are not discarded?
Keywords: verification, audit
Organization: Computer Science Department, Stanford University.
Date: Sat, 3 Oct 1992 22:18:10 GMT

A friend asked me what evidence a cryonics organization could provide
that it was actually keeping the bodies of its members.

That is, what auditing procedures (for the bodies, not just the finances)
are done?  Are there independent auditors?

After all, the dewars are opaque (i suppose), and if one were suspended,
one might not want one's dewar to be opened for a stranger to inspect.

If there are no auditors, how can a cryonics organization both
promise privacy to the suspendees and also prove to
potential clients that is keeping frozen bodies, and will keep theirs?

Of course, i'm absolutely not making any suggestions about any particular
organization.

dan hitt