From yubofan@guomai.sh.cn Mon Jun 23 00:50:47 1997 Received: from gm-email.guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id XAA06563; Sun, 22 Jun 1997 23:59:28 -0400 (EDT) Received: from ------ ([210.0.0.10]) by gm-email.guomai.sh.cn (8.8.5/8.8.5) with ESMTP id MAA04629 for ; Mon, 23 Jun 1997 12:55:43 +0800 Message-Id: <199706230455.MAA04629@gm-email.guomai.sh.cn> From: "·ΆΣύ²¨" To: Subject: Why does G94W's SCF option make errors? Date: Mon, 23 Jun 1997 11:58:43 +0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: base64 SGksIGNjbCdlcnMsDQoNCg0KSSBjYWxjdWxhdGVkIGEgbW9sZWN1bGUgd2l0aCAzIFBoZW55bHMu IEkgdXNlIEJMWVAvMy0yMUcqKi4gVGhpcyB0aW1lLCBJIHRyeSAicmVzdGFydCIsIGEgU0NGIG9w dGlvbiB0aGF0IEkgZGlkbid0IHVzZSBiZWZvcmUuIEkga2lsbCB0aGUgam9iIGFmdGVyIEw1MDIu ZXhlIGhhZCBiZWVuIHJ1bm5pbmcgNCBjeWNsZXMsIHRoZW4gSSBwdXQgInJlc3RhcnQiIGFmdGVy ICJTQ0Y9Ii4gSSByYW4gdGhlIGNhbGN1bGF0aW9uIGFnYWluLiBMNTAyLmV4ZSBkaWQgMiBjeWNs ZXMgYW5kIHRoZSByZXN1bHQgd2FzIGdvdHRlbi4gQWdhaW4gSSBkaWQgdGhlIGpvYiBmcm9tIHRo ZSB2ZXJ5IG9yaWdpbmFsIHN0YXJ0LiBBZnRlciA2IGN5Y2xlcyBoYWQgYmVlbiBkb25lLCBhbm90 aGVyIHJlc3VsdCB3YXMgZ290dGVuLiBJIGxpc3QgdGhlbSBiZWxvdzoNCg0KOldpdGggU0NGPShz YXZlLCByZXN0YXJ0KQ0KQ29udmVyZ2VuY2Ugb24gZW5lcmd5LCBkZWx0YS1FPTEuMTJELTA1DQog U0NGIERvbmU6ICBFKFJCLUxZUCkgPSAgLTY5Mi42NDQwNTcwMDUgICAgIEEuVS4gYWZ0ZXIgICAg MiBjeWNsZXMNCiAgICAgICAgICAgICBDb252ZyAgPSAgICAwLjIwNTRELTAzICAgICAgICAgICAg IC1WL1QgPSAgMi4wMDkwDQogICAgICAgICAgICAgUyoqMiAgID0gICAwLjAwMDANCiBLRT0gNi44 NjQzNTc5OTk5MDlEKzAyIFBFPS0zLjg2NDY3MTM0Mzc1M0QrMDMgRUU9IDEuMzU1MTI3Nzg1MTk2 RCswMw0KDQo6V2l0aCBTQ0Y9c2F2ZQ0KU0NGIERvbmU6ICBFKFJCLUxZUCkgPSAgLTY5Mi42NDQ0 MDg0MTUgICAgIEEuVS4gYWZ0ZXIgICAgNiBjeWNsZXMNCiAgICAgICAgICAgICBDb252ZyAgPSAg ICAwLjQwNzBELTA1ICAgICAgICAgICAgIC1WL1QgPSAgMi4wMDk0DQogICAgICAgICAgICAgUyoq MiAgID0gICAwLjAwMDANCiBLRT0gNi44NjE3MTgyNDY0MjdEKzAyIFBFPS0zLjg2NDk0NTY1MjQ3 MkQrMDMgRUU9IDEuMzU1NjY1NzE3ODUzRCswMw0KDQoNCldoeSBkbyB0aGV5IGhhdmUgZXJyb3Ig SSB0aGluayBpdCBjb25zaWRlcmFibGUgZ3JlYXQ/DQoNCg0KVGhhbmtzIGEgbG90DQoNClkuIEZB Tg0K From 71431466@nutecnet.com.br Mon Jun 23 01:50:44 1997 Received: from xroads.lconn.net for 71431466@nutecnet.com.br by www.ccl.net (8.8.3/950822.1) id BAA06727; Mon, 23 Jun 1997 01:07:17 -0400 (EDT) From: <71431466@nutecnet.com.br> Received: from asdfg@lconn.net by (8.8.5/8.6.5) with SMTP id GAA01747 for <>; Sun, 22 Jun 1997 20:13:43 -0600 (EST) Date: Sun, 22 Jun 97 20:13:43 EST To: Friend@public.com Subject: $50,000 IN THREE MONTHS -- READ THIS TWICE!! Message-ID: <> Reply-To: asdfg@lconn.net Comments: Authenticated sender is 

The following income opportunity is one you may be interested in taking a look at.  It can be started with VERY MINIMAL outlay and the income return is TREMENDOUS!

<>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>
You are about to make at least $50,000 - In less than 90 days
Read the enclosed program...THEN READ IT AGAIN!...
<>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>  <>

The enclosed information is something I almost let slip through my fingers.  Fortunately, sometime later I re-read everything and gave some thought and study to it.

My name is Christopher Erickson.  Two years ago, the corporation I worked at for the past twelve years down-sized and my position was eliminated.  After unproductive job interviews,  I decided to open my own business.  Over the past year, I incurred many unforeseen financial problems.  I owed my family, friends, and creditors over $35,000.  The economy was taking a toll on my business and I just couldn't seem to make ends meet.  I had to refinance and borrow against my home to support my family and struggling business.  I truly believe it was wrong for me to be in debt like this.  AT THAT MOMENT something significant happened in my life and I am writing to share my experience in hopes that this will change your life FOREVER....FINANCIALLY!!!

In mid-December, I received this program via email.  Six months prior to receiving this program I had been sending away for information on various business opportunities.  All of the programs I received, in my opinion, were not cost effective.  They were either too difficult for me to comprehend or the initial investment was too much for me to risk to see if they worked or not.  One claimed I'd make a million dollars in one year...it didn't tell me I'd have to write a book to make it.

But like I was saying, in December of '95 I received this program.  I didn't send for it, or ask for it, they just got my name off a mailing list.  THANK GOODNESS FOR THAT!!!  After reading it several times, to make sure I was reading it correctly, I couldn't believe my eyes.  Here was a MONEY-MAKING PHENOMENON.  I could invest as much as I wanted to start, without putting me further in debt.  After I got a pencil and paper and figured it out, I would at least get my money back.  After determining that the program is LEGAL and NOT A CHAIN LETTER, I decided "WHY NOT".

Initially I sent out 10,000 emails.  It only cost me about $15.00 for my time on-line.  The great thing about email is that I didn't need any money for printing to send out the program, only the cost to fulfill my orders.  I am telling you like it is, I hope it doesn't turn you off, but I promised myself that I would not "rip-off" anyone, no matter how much money it cost me!

A good program to help do this is Ready Aim Fire, an email extracting and mass mail program
http://microsyssolutions.com

Another more advanced one can be found at:
http://www.extractor.com/ads.htm

In less than one week, I was starting to receive orders for REPORT #1. By January 13th, I had received 26 orders for REPORT #1.  When you read the GUARANTEE in the program, you will see that "YOU MUST RECEIVE 15 TO 20 ORDERS FOR REPORT #1 WITHIN TWO WEEKS.  IF YOU DON'T, SEND OUT MORE PROGRAMS UNTIL YOU DO!"  My first step in making $50,000 in 20 to 90 days was done.  By January 30th, I had received 196 orders for REPORT #2.  If you go back to the GUARANTEE, "YOU MUST RECEIVE 100 OR MORE ORDERS FOR REPORT #2 WITHIN TWO WEEKS.  IF NOT, SEND OUT MORE PROGRAMS UNTIL YOU DO. ONCE YOU HAVE 100 ORDERS, THE REST IS EASY, RELAX, YOU WILL MAKE YOUR $50,000 GOAL."  Well, I had 196 orders for REPORT #2, 96 more than I needed.  So I sat back and relaxed.  By March 19th, of my emailing of 10,000, I received $58,000 with more coming in every day.

I paid off  ALL my debts and bought a much needed new car.  Please take time to read the attached program, IT WILL CHANGE YOUR LIFE FOREVER! Remember,  it wont work  if you don't try it.  This program does work, but you must follow it EXACTLY!  Especially the rules of not trying to place your name in a different place.  It doesn't work, you'll lose out on a  lot  of  money!  REPORT  #2  explains this.  Always follow the guarantee, 15 to 20  orders  for REPORT #1, and 100 or more orders for REPORT #2 and you will make  $50,000 or more in 20 to 90 days.  I AM LIVING PROOF THAT IT WORKS !!!

If you are a fellow business owner and you are in financial trouble like I was, or you want to start your own business, consider this a sign.  I DID!

 Sincerely,  Christopher Erickson

PS  Do you have any idea what 11,700 $5 bills ($58,000) look like piled up on a kitchen table? IT'S AWESOME!

"THREW IT AWAY"

"I  had  received  this program before.  I  threw  it away, but later wondered if I shouldn't have given it a try.  Of course, I had no idea who to contact to get a copy, so I had to wait until I was emailed another copy of the program.  Eleven months passed, then it came.  I DIDN'T throw this one away.  I made $41,000 on the first try."

                                        Dawn W., Evansville, IN

"NO FREE LUNCH"

"My late father always told me, 'remember, Alan, there is no free lunch in life.  You get out of life what you put into it.'  Through trial and error and a somewhat slow frustrating start, I finally figured it out. The program works very well, I just had to find the right target group of people to email it to.  So far this year, I have made over $63,000 using this program.  I know my dad would have been very proud of me."

                                        Alan B., Philadelphia, PA

A PERSONAL NOTE FROM THE ORIGINATOR OF THIS PROGRAM

By the time you have read the enclosed information and looked over the enclosed program and reports, you should have concluded that such a program,  and  one that is legal,  could not have been created by an amateur.

Let me tell you a little about myself.  I had a profitable business for ten years.  Then in 1979 my business began falling off.  I was doing the same things that were previously successful for me, but it wasn't working.  Finally, I figured it out.  It wasn't me, it was the economy. Inflation and recession had replaced the stable economy that had been with us since 1945.  I don't have to tell you what happened to the unemployment rate...because many of you know from first hand experience. There were more failures and bankruptcies than ever before.

You have just received information that can give you financial freedom for the rest of your life, with "NO RISK" and "JUST A LITTLE BIT OF EFFORT."  You can make more money in the next few months than you have ever imagined.

I should also point out that I will not see a penny of your money, nor anyone else who has provided a testimonial for this program.  I have already made over FOUR MILLION DOLLARS!  I have retired from the program after sending out over 16,000 programs.  Now I have several offices which market this and several other programs here in the US and overseas.  By the Spring, we wish to market the 'Internet' by a partnership with AMERICA ON LINE.

Follow the program EXACTLY AS INSTRUCTED.  Do not change it in any way. It works exceedingly well as it is now.  Remember to email a copy of this exciting program to everyone that you can think of.  One of the people you send this to may send out 50,000...and your name will be on every one of them!.  Remember though, the more you send out, the more potential customers you will reach.

So my friend, I have given you the ideas, information, materials and opportunity to become financially independent, IT IS UP TO YOU NOW!

"THINK ABOUT IT"

Before you delete this program from your mailbox, as I almost did, take a little time to read it and REALLY THINK ABOUT IT.  Get a pencil and figure out what could happen when YOU participate.  Figure out the worst possible response and no matter how you calculate it, you will still make a lot of money!  Definitely get back what you invested.  Any doubts you have will vanish when your first orders come in.  IT WORKS!

                                        Paul Johnson, Raleigh, NC

HERE'S HOW THIS AMAZING PROGRAM WILL MAKE YOU $$$$$$

Let's say that you decide to start small, just to see how it goes, and we'll assume you and all those involved send out 2,000 programs each. Let's also assume that the mailing receives a .5% response.  Using a good list the response could be much better.  Also many people will send out hundreds of thousands of programs instead of 2,000.  But continuing with this example, you send out only 2,000 programs.  With a 5% response, that is only 10 orders for REPORT #1.  Those 10 people respond by sending out 2,000 programs each for a total of 20,000.  Out of those .5%, 100 people respond and order REPORT #2.  Those 100 mail out 2,000 programs each for a total of 200,000.  The .5% response to that is 1,000 orders for REPORT #3.  Those 1,000 send out 2,000 programs each for a 2,000,000 total.  The .5% response to that is 10,000 orders for REPORT #4.  That's 10,000 five dollar bills for you. CASH!!!!  Your total income in this example is $50 + $500 + $5000 + $50,000 for a total of $55,5!
!
50!!!!

REMEMBER FRIEND, THIS IS ASSUMING 1,990 OUT OF 2,000 PEOPLE YOU MAIL TO WILL DO ABSOLUTELY NOTHING... AND TRASH THIS PROGRAM! DARE TO THINK FOR A MOMENT WHAT WOULD HAPPEN IF EVERYONE OR HALF SENT OUT 100,000 PROGRAMS INSTEAD OF ONLY 2,000.  Believe me, many people will do that and more!  By the way, your cost to participate in this is practically nothing.  You obviously already have an internet connection and email is FREE!!!  REPORT#3 will show you the best methods for bulk emailing and purchasing email lists.

THIS IS A LEGITIMATE, LEGAL, MONEY MAKING OPPORTUNITY.  It does not require you to come in contact with people, do any hard work, and best of all, you never have to leave the house except to get the mail.  If you believe that someday you'll get that big break that you've been waiting for, THIS IS IT!  Simply follow the instructions, and your dream will come true.  This multi-level email order marketing program works perfectly...100% EVERY TIME.  Email is the sales tool of the future.  Take advantage of this non-commercialized method of advertising NOW!!  The longer you wait, the more people will be doing business using email.  Get your piece of this action!!

MULTI-LEVEL MARKETING (MLM) has finally gained respectability.  It is being taught in the Harvard Business School, and both Stanford Research and The Wall Street Journal have stated that between 50% and 65% of all goods and services will be sold throughout Multi-level Methods by the mid to late 1990's.  This is a Multi-Billion Dollar industry and of the 500,000 millionaires in the US, 20% (100,000) made their fortune in the last several years in MLM.  Moreover, statistics show 45 people become millionaires everyday through Multi-Level Marketing.

INSTRUCTIONS

We at MHB Marketing have a method of raising capital that REALLY WORKS 100% EVERY TIME.  I am sure that you could use $50,000 to $125,000 in the next 20 to 90 days.  Before you say "Bull", please read the program carefully.

This is not a chain letter, but a perfectly legal money making opportunity.  Basically, this is what we do:  As with all multi-level business, we build our business by recruiting new partners and selling our products.  Every state in the USA allows you to recruit new multi- level business partners, and we offer a product for EVERY dollar sent.
YOUR ORDERS COME AND ARE FILLED THROUGH THE MAIL, so you are not
involved in personal selling.  You do it privately in your own home,
store or office.

This is the GREATEST Multi-level Mail Order Marketing anywhere:

Step (1)   Order all four 4 REPORTS listed by NAME AND NUMBER.  Do this by ordering the REPORT from each of the four 4 names listed on the next page.  For each REPORT, send $5 CASH and a SELF-
ADDRESSED, STAMPED envelope  (BUSINESS SIZE #10) to the person listed for the SPECIFIC REPORT.  International orders should also include $1 extra for postage.  It is essential that you specify the NAME and NUMBER of the report requested to the person you are ordering from.  You will need ALL FOUR 4 REPORTS because you will be REPRINTING and RESELLING them.  DO NOT alter the names or sequence other than what the instructions say.  IMPORTANT:  Always provide same-day service on all orders.

Step (2)   Replace  the  name  and  address  under  REPORT #1  with yours,  moving the one that was there down to REPORT #2.  Drop  the  name and address under REPORT #2 to REPORT #, moving the one that was there to REPORT #4.  The name address that was under REPORT #4 is dropped from the list and this party  is  no doubt on the way to the bank.  When doing   this,   make   certain   you  type  the  names  and addresses ACCURATELY!  DO NOT MIX UP MOVING PRODUCT/REPORT POSITIONS!!!

Step (3)   Having made the required changes in the NAME list, save it as a text (.txt) file in it's own directory to be used with whatever email program you like.  Again, REPORT #3 will tell you the best methods of bulk emailing and acquiring email lists.

Step (4)   Email a copy of the entire program (all of this is important) to everyone whose address you can get your on. Start with friends and relatives since you can encourage them to take  advantage of this  fabulous  money-opportunity.  That's what I did.  And they love me now, more than ever.  Then, email to anyone and everyone!  Use your imagination!  You can get email addresses from companies on the internet who specialize in email mailing lists.  These are very cheap, 100,000 addresses for around $35.00.

IMPORTANT:  You won't get a good response if you use an old list, so always request a FRESH, NEW list. You will find out where to purchase these lists when you order the four 4 REPORTS.

ALWAYS PROVIDE SAME-DAY SERVICE ON ALL ORDERS!!!

REQUIRED REPORTS

***Order each REPORT by NUMBER and NAME***

ALWAYS SEND A SELF-ADDRESSED, STAMPED ENVELOPE AND $5 CASH FOR EACH ORDER REQUESTING THE SPECIFIC REPORT BY NAME AND NUMBER

________________________________________________________
REPORT #1
"HOW TO MAKE $250,000 THROUGH MULTI-LEVEL SALES"

ORDER REPORT #1 FROM:

MHB Marketing
P.O. Box 87026-466
Yorba Linda, CA  92885-8726

________________________________________________________
REPORT #2
"MAJOR CORPORATIONS AND MULTI-LEVEL SALES"

ORDER REPORT #2 FROM:

Super Growth Group
P.O. Box 9006
Gaithersburg, MD  20898-9006
_______________________________
REPORT#3
"SOURCES FOR THE BEST MAILING LISTS"

ORDER REPORT #3 FROM:

Counselors for Personal Growth
420 E. 120th Ave., Unit B-2 #185
Northglenn, CO  80233
________________________________________________________
REPORT #4
"EVALUATING MULTI-LEVEL SALES PLANS"

ORDER REPORT #4 FROM:

Kay James
P.O. Box 33209
Denver, CO  80233-0209
________________________________________________________

CONCLUSION

I am enjoying my fortune that I made by sending out this program. You too, will be making money in 20 to 90 days, if you follow the SIMPLE STEPS outlined in this mailing.

To be financially independent is to be FREE.  Free to make financial decisions as never before.  Go into business, get into investments, retire or take a vacation.  No longer will a lack of money hold you back.

My method is simple.  I sell thousands of people a product for $5 that costs me pennies to produce and email.  I should also point out that this program is legal and everyone who participates WILL make money. This is not a chain letter or pyramid scam.  At times you have probably received chain letters, asking you to send money, on faith, but getting NOTHING in return, NO product what-so-ever!  Not only are chain letters illegal, but the risk of someone breaking the chain makes them quite unattractive.

You are offering a legitimate product to your people.  After they purchase the product from you, they reproduce more and resell them. It's simple free enterprise.  As you learned from the enclosed material, the PRODUCT is a series of four 4 FINANCIAL AND BUSINESS REPORTS.  The information contained in these REPORTS will not only help you in making your participation in this program more rewarding, but will be useful to you in any other business decisions you make in the years ahead. You are also buying the rights to reprint all of the REPORTS, which will be ordered from you by those to whom you mail this program.  The concise one and two page REPORTS you will be buying can easily be reproduced at a local copy center for a cost off about 3 cents a copy. Best wishes with the program and Good Luck!

"IT WAS TRULY AMAZING"

"Not being the gambling type, it took me several weeks to make up my mind to participate in this program.  But conservative as I am, I decided that the initial investment was so little that there was no way that I could not get enough orders to at least get my money back.  BOY, was I ever surprised when I found my medium sized post office box crammed with orders!  I will make more money this year than any ten years of my life before."

                                        Mary Riceland, Lansing, MI

TIPS FOR SUCCESS

Send for your four 4 REPORTS immediately so you will have them when the orders start coming in.  When you receive a $5 order, you MUST send out the product/service to comply with US Postal and Lottery laws.  Title 18 Sections 1302 and 1341 specifically state that:  "A PRODUCT OR SERVICE MUST BE EXCHANGED FOR MONEY RECEIVED."

WHILE YOU WAIT FOR THE REPORTS TO ARRIVE:

1.      Name your new company. You can use your own name if you desire.

2.      Get a post office box (preferred).

3.      Edit the names and addresses on the program. You must remember,
        your name and address go next to REPORT #1 and the others all
        move down one, with the fourth one being bumped OFF the list.

4.      Obtain as many email addresses as possible to send until you
        receive the information on mailing list companies in REPORT #3.

5.      Decide on the number of programs you intend to send out.  The
        more you send, and the quicker you send them, the more money
        you will make.

6.      After mailing the programs, get ready to fill the orders.

7.      Copy the four 4 REPORTS so you are able to sent them out as
        soon as you receive an order. IMPORTANT: ALWAYS PROVIDE
        SAME-DAY SERVICE ON ORDERS YOU RECEIVE!

8.      Make certain the letter and reports are neat and legible.

YOUR GUARANTEE

The check point which GUARANTEES your success is simply this:  you must receive 15 to 20 orders for REPORT #1.  This is a must!!!  If you don't within two weeks, email out more programs until you do.  Then a couple of weeks later you should receive at least 100 orders for REPORT #2, if you don't, send out more programs until you do.  Once you have received 100 or more orders for REPORT #2, (take a deep breath) you can sit back and  relax,  because  YOU  ARE  GOING TO  MAKE  AT  LEAST  $50,000.
Mathematically  it  is  a  proven  guarantee.   Of  those  who  have participated in the program and reached the above GUARANTEES-ALL have reached their $50,000 goal.  Also, remember, every time your name is moved down the list you are in front of a different REPORT, so you can keep track of your program by knowing what people are ordering from you. IT'S THAT EASY, REALLY, IT IS!!!

REMEMBER:
"HE WHO DARES NOTHING, NEED NOT HOPE FOR ANYTHING." "INVEST A LITTLE TIME, ENERGY AND MONEY NOW OR SEARCH FOR IT FOR THE REST OF YOUR LIFE."



From tcg@chem.unipune.ernet.in  Mon Jun 23 03:50:47 1997
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Date: Sat, 21 Jun 1997 16:21:57 -0500
From: tcg@chem.unipune.ernet.in (Students of Dr. S.R. Gadre)
Message-Id: <199706212121.QAA04691@chem.unipune.ernet.in>
To: Bernard.B.Pirard@GBJHA.zeneca.com, chemistry@www.ccl.net
Subject: Re: CCL:Amber parameters and charges



From bradley@mail.enterprise.net  Mon Jun 23 03:50:57 1997
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From: "David Bradley Science Writer" 
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Subject: Nanomodels
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Jan suggested I send this query to the list so here it is

I am writing a feature for the IOP mag "Scientific Computing World" 
and am looking for leads to people and research in the area of 
molecular modelling for nanotechnology. I have come across 
Globus/Merkle and the people who wrote AMOEBA, MASS and NanoCAD but 
need to find other scientists who are using such programs (and 
others) to design components and create virtual nanotech ready for 
whenever these things can be synthesised in reality.

Any pointers, clues or assistance esp. from UK/Europe would be 
greatly appreciated.

Regards

Dave Bradley
 -------------------------------------------------------
|             David  Bradley  Science Writer            |
|                 Bradley@enterprise.net                |
|              Tel/Fax     +44 1223 440834              |
|                                                       |
| Elemental Discoveries: chemical happenings on the web |
|   http://homepages.enterprise.net/bradley/elem1.html  |
|                                                       | 
 -------------------------------------------------------

From tcg@chem.unipune.ernet.in  Mon Jun 23 04:50:47 1997
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Date: Sat, 21 Jun 1997 16:21:57 -0500
From: tcg@chem.unipune.ernet.in (Students of Dr. S.R. Gadre)
Message-Id: <199706212121.QAA04691@chem.unipune.ernet.in>
To: Bernard.B.Pirard@GBJHA.zeneca.com, chemistry@www.ccl.net
Subject: Re: CCL:Amber parameters and charges



From pyadav@UMDNJ.EDU  Mon Jun 23 12:53:16 1997
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From: Prem Yadav 
Subject: CC semantics/reply to Bieniasz
To: chemistry@www.ccl.net
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Dear Dr. L.Bieniasz,

	I am sorry if my definition of mol. modeling and comp. chem. 
mislead you. I never said computational chemistry always lead to a 
molecular model. 
For example, molecular dynamics simulation of a structure, charge 
calculation, molecular orbital calculation etc, I mean simulation of few 
components of a system. When you say a model, that is complete in 
itself associated with the particular system. A model is not always a 
molecular model, it may be model of any system coming from a particular  
discipline: physical, chemical, biological, ocean, aerospace etc. 
Molecular figure (in line, stick, ball and stick or space_fill (CPK) is 
not  a molecular model (as some times people  refer in their 
publications), it is just a figure (it may be in 2D or 3D). A molecular 
model must have its functional characteristics in it.
Computation is not always computational chemistry. It (computation) may 
be the computer simulation of any properties such as weather forecast, 
simulation of jet speed etc where a series of mathematical expressions 
are solved by the means of computational approach or computer 
simulation. Computer and computation is nothing but a tool to solve the 
mathematical expressions and mathematical expressions are the 
transformation of physical principles, chemical properties, biological 
phenomenon etc. When the computer simulation is done 
on a chemical system, it comes in computational chemistry discipline.

Four examples you have given "computer modeling of ..........", I would 
prefer and feel appropriate to write as "simulation of .......". Why to 
say "computer modeling", because it is done by computer or something 
else ?. Please take my comments as a positive view. You may be right.

regards

Prem Yadav
----------------------------------------------------------------------
Dr.  L.Bieniasz wrote:

I wonder how you would classify the following types of evidently
chemical and computational research:

1) computer modelling of combustion phenomena (hundreds of species and
reactions, highly nonlinear systems of ODEs or PDEs, intractable by
analytical approaches),

2) computer modelling of spatio-temporal nonlinear dynamic effects in
chemical reaction-diffusion systems by cellular automata methods,

3) computer modelling of electrochemical microelectrode assemblies in two
or three-dimensional geometry (complex PDE systems with sophisticated 
boundary conditions, over non-trivial space domains.

4) investigations of the chemical inference rules for automating 
analytical chemistry measurement systems, and their practical
implementation in the form of expert systems.

None of these examples is molecular modelling, but I daresay all of them
are computational chemistry.



------------------------------------------------------------------------
Prem Yadav, Ph.D.  		IST-Academic Computing Center
				University of Medicine & Dentistry of NJ
Voice: 908-235-4172		Room No. SB-11
Fax:   908-235-5252		675 Hoes Lane
Email: pyadav@umdnj.edu     	Piscataway, NJ 08854-5635
	http://www.umdnj.edu/~pyadav/prem.html
-------------------------------------------------------------------------

From buyong@ibmnla.chem.uga.edu  Mon Jun 23 12:53:25 1997
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To: "Michael D. Bartberger" 
Cc: Computational Chemistry List 
Subject: Re: CCL:BSSE in cyclophanes?
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	Usually, BSSE correction will be maeningful for weak 
intermolecular interaction at a relative low theoretical level.  
Personally, I think that the BSSE correction should not be 
considered in the isodesmic reaction in your case. For example,
if the BSSE correction count about 1 kcal/mol, it will be 
insignificat for the error bar at the level you used.
	However, if you still are interested in the BSSE correction
for intramolecular interaction, you may see a recent approach
in S. Reiling, J. of Computational Chemistry, v17, 133, 1996.
for BSSE correction of intramolecular hydrogen bonds.

=================================================================
Dr. Buyong Ma             buyong@ibmnla.chem.uga.edu
Computational Center for Molecular Structure and Design
Department of Chemistry
University of Georgia
Athens, Georgia 30602 USA            Voice (706) 542-2044
=================================================================



On Fri, 20 Jun 1997, Michael D. Bartberger wrote:

> 
> 
> 
> Greetings:
> 
> I am currently investigating the thermodynamics of formation for a series
> of substituted para-cyclophanes, of the general type
> 
>                          CH2---Ph---CH2
>                          |           |
>                          |           |
>                          CH2---Ph---CH2
> 
>       
>                                                      /CH=CH\ 
> as formed from their xylylene "monomers":   2   CH2=C       C=CH2
>                                                      \CH=CH/
> (pardon the ASCII artwork!)
> 
> Methodology so far has been as follows: geometry optimizations and
> frequencies/ZPE determination at RHF/3-21G (I'd like to go larger but I
> have other substituted systems where the number of heavy atoms gets quite
> large)  with single-point energies at MP2/6-31G* and B3LYP/6-31G* on the
> RHF/3-21G geometries.
> 
> I've been worrying about BSSE.  As far as I've determined from
> following various threads of discussion on this list, BSSE manifests
> itself when determining energetics of interacting vs. isolated "monomers",
> where a superposition of molecule A's basis functions onto molecule B (and
> vice versa) occurs.  I can see the ramifications of this, in, say, a case
> such as the acetic acid dimer, for instance.
> 
> Where I'm unsure is when the "dimer" is formally bound, such as above.
> Should one account for BSSE effects in such a case?  Surely some
> superposition of basis functions onto adjacent/nearby nuclei occurs (?)-
> if so, then it most certainly does so in just about any other organic
> system (again, ??)   :)  Pardon me, I don't mean to get too
> philosophical.......and I hope the question is not ridiculous.
> 
> The burning question is the following: where does one draw the line when
> deciding to incorporate BSSE effects?  Intuitively, I'd imagine one does
> not include them in a case like this, a formally it (the dimer) is
> a single molecule........  otherwise, BSSE would become a factor in, for
> example, [4+2] or other cycloadditions, or for that matter, any other
> reaction where bonds are being formed.
> 
> Am I thinking too hard about this????   :)  Sorry, it's late.....
> 
> I'll certainly summarize responses-  I'd greatly appreciate any insight 
> the community might be able to lend.
> 
> Thanks very much!
> 
> Best Regards,
> -Michael
> ________________________________________________________________________________
> 
>  Michael D. Bartberger         bartberg@chem.ufl.edu        TEL: (352) 392-3580
>  Department of Chemistry       bartberg@qtp.ufl.edu         FAX: (352) 846-0296
>  University of Florida
>  Gainesville, FL  32611
>  USA
> ________________________________________________________________________________
> 
> 
> 
> 
> 
> 
> 
> 
> 
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From buyong@ibmnla.chem.uga.edu  Mon Jun 23 12:53:31 1997
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Dear Dr. Bieniasz:
        If I am right, you have post a question a few monthes ago
asking whether the computational modeling of electrochemical
microelectrod system could be classified as computational chemistry.
I certainly agree with you. I admit that molecular modeling is a
term a little too narrowly defined. Your questiones give arise
another question: IS COMPUTATIONAL CHEMISTRY DEFINED NOT BROAD ENOUGH?
We all know that computational chemistry is a young discipline and
still keep growing. However, it seems that it is a general problem
in scientific practice classification. Today's science is multi-
discippline and overlap significantly. In early this centry people
argured if physical chemistry should have its own definition or
it is a subbranch of physics. The boundary is not clearly cut today.
For example, many scientists doing computational chemistry say that  they
are PHYSICAL CHEMISTS rather than COMPUTATIONAL CHEMISTS.
        There are other problems in scientific practice classification:
how to dissect our world? is it reductable to elemental physics? Let us
look biological world for example. There are biologists, biochemists,
molecular biologists, molecular biochemists, and CHEMISTS. (One
interesting thing is that so many papers in J. AM. CHEM. SOC. are
biochemistry related.) I do not know whether biology be reducable
to molecular biology. For our chemist, the question is whether
the behaviour of a cup of water be describable by the properties
of H2O molecule or its clusters(both intra- and intermolecular
properties). If you are positive, molecular modeling could be
acceptable. Even though the best decription could be made without
rigour involvement of water molecules, do you think that molecular
modeling could do it? Professor Clementi's global simulation effort
seems to be in this direction.


=================================================================
Dr. Buyong Ma             buyong@ibmnla.chem.uga.edu
Computational Center for Molecular Structure and Design
Department of Chemistry
University of Georgia
Athens, Georgia 30602 USA            Voice (706) 542-2044
=================================================================

On Fri, 20 Jun 1997, Lestaw K. Bieniasz wrote:

>
>
>                               Tuebingen, 20.06.97
>
> Dear Drs. Buyong Ma and Prem Yadav,
>
> I wonder how you would classify the following types of evidently
> chemical and computational research:
>
> 1) computer modelling of combustion phenomena (hundreds of species and
> reactions, highly nonlinear systems of ODEs or PDEs, intractable by
> analytical approaches),
>
> 2) computer modelling of spatio-temporal nonlinear dynamic effects in
> chemical reaction-diffusion systems by cellular automata methods,
>
> 3) computer modelling of electrochemical microelectrode assemblies in
two
> or three-dimensional geometry (complex PDE systems with sophisticated
> boundary conditions, over non-trivial space domains.
>
> 4) investigations of the chemical inference rules for automating
> analytical chemistry measurement systems, and their practical
> implementation in the form of expert systems.
>
> None of these examples is molecular modelling, but I daresay all of them
> are computational chemistry.
>
> Sincerely,
>
>                                       L.Bieniasz
>
> *-------------------------------------------------------------------*
> |                        Dr. Leslaw Bieniasz                        |
> | temporary address: (3rd April 1997 - 31st August 1997)            |
> |       Institut fuer Organische Chemie, Universitaet Tuebingen     |
> |          Auf der Morgenstelle 18, 72076 Tuebingen, Germany.       |
> |              E-mail: lestaw.k.bieniasz@uni-tuebingen.de           |
> *-------------------------------------------------------------------*
> | permanent address:                                                |
> | Institute of Physical Chemistry of the Polish Academy of Sciences,|
> | Molten Salts Laboratory, ul. Zagrody 13, 30-318 Cracow, Poland.   |
> |                   E-mail:  nbbienia@cyf-kr.edu.pl                 |
> *-------------------------------------------------------------------*
>





From " huixiao"@helix.nih.gov  Mon Jun 23 16:45:00 1997
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I am using GRASP 1.2 to investigate the potential surface, especifally
the interface between protein and ligand. The ligand (ibuprofen) is
beried deeply into the protein (COX1). So I can not just display the
residues around the active site by scribing. Could you recommend me or
teach me how to do it. Thanks

Huixiao Hong

E-mail: huixiao@helix.nih.gov

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