From jens@EROS.CCC.Uni-Erlangen.DE  Fri Mar  3 03:09:14 1995
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Date: Fri, 3 Mar 1995 08:41:31 +0100
From: Jens.Sadowski@EROS.CCC.Uni-Erlangen.DE
Message-Id: <9503030741.AA14074@kochab.erosnet>
To: CHEMISTRY@ccl.net
Subject: NCI 3D Database
Cc: jens@EROS.CCC.Uni-Erlangen.DE
X-Sun-Charset: US-ASCII


The open NCI database is now available with Corina-generated
3D-coordinates.

Recently, NCI made the 125,000 connection tables of the open part of
the NCI structural database freely available. We have built 3D-models
from the connection tables using our 3D-structure generator Corina.

NCI kindly allowed us to make these data available from the same server
where the original database can be downloaded from.

The file is available as an MDL SDFile via anonymous ftp:

   ftp helix.nih.gov.
   login: anonymous
   password: <your email address here>

   cd ncidata/3D

In this directory are two files: an nciopen3d.readme file and the UNIX
compressed data file nciopen3d.mol.Z (~34 MByte).

I enclose a short description of the 3D-generation procedure.

If you have any questions or problems please contact me.

Jens Sadowski

------------------------------------------------------------------------------
| Dr. Jens Sadowski                                                          |
|                                                                            |
| Computer-Chemie-Centrum           Tel.: +49 (0)9131 85-6569                |
| Universitaet Erlangen-Nuernberg   FAX:  +49 (0)9131 85-6566                |
| Naegelsbachstrasse 25             Email: Sadowski@EROS.CCC.Uni-Erlangen.DE |
| D-91052 Erlangen, Germany                                                  |
------------------------------------------------------------------------------

--- Begin included message ---------------------------------------------------

The coordinates were generated by the 3D-structure generation program 
Corina. Lacking stereodescriptors were added by the program in order to 
fulfil simple geometric requirements, i.e., there is no guarantee for 
finding the stereoisomer with lowest energy.

Statistics of the Corina run:

   Corina version 1.5 (December 1994)

   Platform: Silicon Graphics Indigo 2 running IRIX 5.2
 
   CPU time: 33650 sec - 0.27 sec/mol
 
   Structures read:
      126705 compounds - 100.0%
 
   Structures converted:
      126089 compounds -  99.5%
 
   Structures excluded due to atoms having more than six neighbors:
         327 compounds -   0.3%
 
   Structures not converted due to internal problems:
         289 compounds -   0.2%

References on Corina:
 
   (1) Sadowski, J.; Gasteiger, J. "From Atoms and Bonds to Three-
       Dimensional Molecular Models: Automatic Model Builders."
       Chem. Rev. 1993, 93, 2567-2581.
 
   (2) Sadowski, J.; Gasteiger, J.; Klebe, G. "Comparison of Automatic
       Three-Dimensional Model Builders Using 639 X-Ray Structures."
       J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
 
 
Information:
 
   Prof. Dr. Johann Gasteiger and Dr. Jens Sadowski
   Computer-Chemie-Centrum
   Universitaet Erlangen-Nuernberg
   Naegelsbachstrasse 25
   D-91052 Erlangen
   Germany
 
   email: Gasteiger@EROS.CCC.Uni-Erlangen.DE
          Sadowski@EROS.CCC.Uni-Erlangen.DE
 
   FAX: +49 9131/85-6566

From thys@schs.uia.ac.be  Fri Mar  3 04:09:16 1995
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Date: Fri, 3 Mar 1995 09:27:40 +0100 (MET)
From: Gerd Thys <thys@uia.ua.ac.be>
X-Sender: thys@sch2.uia.ac.be
To: CCL <chemistry@ccl.net>
Subject: Looking for SHOWMOLE
Message-ID: <Pine.ULT.3.90.950303092210.11402B-100000@sch2.uia.ac.be>
MIME-Version: 1.0
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Dear all,



I'm looking for the program SHOWMOLE, a molecular graphics-program. I 
think it's developed at a German university (university of Bayreuth???).

Best regards,


Gerd


PS: Support CCL... Send a letter NOW!

----------------------------------------------------------------------------
Gerd Thys                        Ph.D. Student
Structural Chemistry Group
University of Antwerp (UIA)
Universiteitsplein 1             E-mail: thys@uia.ua.ac.be
B-2610 wilrijk                   URL: http://www.uia.ac.be/u/thys/index.html
BELGIUM 
----------------------------------------------------------------------------


From noy@tci002.uibk.ac.at  Fri Mar  3 07:09:12 1995
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From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen)
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Subject: Support for CCL
To: chemistry@ccl.net
Date: Fri, 3 Mar 1995 12:30:46 +0100 (NFT)
In-Reply-To: <199503021422.JAA02112@bizet.CERCA.UMontreal.CA> from "leboeuf@CERCA.UMontreal.CA" at Mar 2, 95 09:22:18 am
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: Dear CCLers,
: 
: I am also very disappointed in all of you. If you like
: the CCL, and if you think it is useful, then you must
: have time to write a letter to Jan.


  Perhaps, this is not time to punish anybody. If we want the
  list to continue, just simply send supporting letter to Dr. Jan.

							take care,
							Noy

From darryl@om3.ch.umist.ac.uk  Fri Mar  3 07:18:15 1995
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          Fri, 3 Mar 95 11:45:19 GMT
Date: Fri, 3 Mar 1995 11:45:13 +0000 (GMT)
From: Darryl Ellson <darryl@om3.ch.umist.ac.uk>
Subject: HFCCs from Spin Data
To: chemistry@ccl.net
Message-Id: <Pine.3.89.9503031108.E4661-0100000@trigger.ch.umist.ac.uk>
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Dear All,
	I am looking for a method of deriving the hyperfine coupling 
constants directly from geometric and spin data, without using the 
McConnel-Strathdee & associated equations.

		Many Thanks.

			D.A.Ellson.

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
   Darryl A. Ellson - Dept. Chemistry, UMIST, Manchester. M60 1QD
              Molecular Simulation & Design Laboratory
	    Tel: 061-236-3311 x4476    Fax: 061-236-7677
                E-mail: darryl@trigger.ch.umist.ac.uk

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~





From ferenc@rchsg8.chemie.uni-regensburg.de  Fri Mar  3 07:22:20 1995
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Date: Fri, 3 Mar 95 12:06:55 +0100
From: Ferenc.Molnar@chemie.uni-regensburg.de (Ferenc Molnar)
Message-Id: <9503031106.AA06386@rchsg8.chemie.uni-regensburg.de>
To: CHEMISTRY@ccl.net
Subject: support CCL



Dear Co-netters from Germany,

it was very sad to see, that from at least 140 subsribers from
germany only 4 (in words: four) took their chance to support
the CCL.

I think you should really reconsider this matter, because
you will miss this valuable source of information when
it is gone! 

Please support Jan, that he gets the funding he needs, and
try to improve our ".de" statistics from now 3% to let's say
more than 50%. A majority vote!

Sincerely yours,

Ferenc



Ferenc Molnar

---------------------------------------------------------------------------
Institut fuer Physikalische und Theoretische Chemie
- Lehrstuhl Prof. Dick -                   Tel.:  (+49) 941 943-4466 /-4486
Universitaet Regensburg                    Fax.:  (+49) 941 943-4488
Universitaetsstrasse 31
D-93053 Regensburg
Deutschland / Germany
---------------------------------------------------------------------------
EMail (SMTP):  Ferenc.Molnar@chemie.uni-regensburg.de
---------------------------------------------------------------------------
:-) ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE
 IT, YOU MUST MAKE YOUR OWN.
                               -- E. R. HARRISON IN "COSMOLOGY" (1980)
---------------------------------------------------------------------------


From siroiss@CERCA.UMontreal.CA  Fri Mar  3 10:09:34 1995
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Subject: Support vs Internet
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******************************************************************
Spoil child realizes only how important it was when he loose
what he had.

P.S. Please I don't want to be force to become
a "crack" of the Internet.

SEND A LETTER - SUPPORT JAN !!!


*************************************************
*  Suzanne Sirois                               *
*  Office 1) CERCA                              *
*  Theoretical Chemistry Groups                 *
*  Department of Chemistry                      *
*  University of Montreal                       *
*  P.O. 6128, Branch A                          *
*  Montreal, Quebec H3C 3J7                     *
*  Canada                                       *
*                                               *
*  tel: (514) 369-5228                          *
*  e-mail: siroiss@pellan.cerca.umontreal.ca    *
*  fax: (514) 343-7586                          *
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From lings@bcserv.wustl.edu  Fri Mar  3 14:09:26 1995
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From: lings@bcserv.wustl.edu (S. Frank Ling)
Message-Id: <9503031852.AA20059@bcserv.wustl.edu>
Subject: Re: CCL:support CCL
To: Ferenc.Molnar@chemie.uni-regensburg.de (Ferenc Molnar)
Date: Fri, 3 Mar 1995 12:52:21 -0600 (CST)
Cc: CHEMISTRY@ccl.net
In-Reply-To: <9503031106.AA06386@rchsg8.chemie.uni-regensburg.de> from "Ferenc Molnar" at Mar 3, 95 12:06:55 pm
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Although I did send in my letter, may I suggest "form" letters 
for more people to sign? :-)  Or do people feel strongly about
their individualism to write their own?
SF Ling

From itsigeln@chem.UCSD.EDU  Fri Mar  3 16:09:32 1995
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From: itsigeln@chem.UCSD.EDU (Igor Tsigelny)
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To: CHEMISTRY@ccl.net
Subject: support



I strongly support this group. It is a valuable source of information.
The friendly style of communications is wonderful.
------------------------------------------------
IGOR TSIGELNY Ph.D.
itsigeln@ucsd.edu


From mrigank@imtech.ernet.in  Fri Mar  3 16:16:28 1995
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          Fri,  3 Mar 95 11:36:26 +0530
Date: Fri,  3 Mar 95 11:36:26 +0530
From: Mrigank <mrigank@imtech.ernet.in>
To: chemistry@ccl.net
Subject: RE: CCL:Monte carlo
X-Vms-Mail-To: UUCP%"JeanLuc.Verschelde@rug.ac.be"


==>Hi all,
==>
==>	I want to use advanced Monte Carlo to explore protein spaces.
==>	Can someone give me references of the newest methods to 
==>	sample more efficiently or smarter.
==>
==>	Thanks,
==>
==>			Jean-Luc
==>

I guess BOSS from W.L. Jorgensen lab will solve your problem. he can be reached
at 

Dept. of chemistry, 
Yale university
New Haven, Connecticut 06511
USA
email: bill@doctor.chem.yale.edu
If you get anything 'smarter' pls. let me know as well.

Mrigank
----
/Mrigank                             \/ Phone  +91 172 690557               \
\Institute of Microbial Technology   /\ Email:  mrigank@imtech.ernet.in     /
/Sector 39A,                         \/ FAX: +91 172 690585                 \
\Chandigarh 160 014 India.           /\                                     /
 \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//  
-- When I feed the poor, they call me saint. When I ask why the poors do
   not have food, they call me communist - Archbishop Camaran


From mrigank@imtech.ernet.in  Fri Mar  3 16:20:55 1995
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          Fri,  3 Mar 95 16:16:34 +0530
Date: Fri,  3 Mar 95 16:16:34 +0530
From: Mrigank <mrigank@imtech.ernet.in>
To: chemistry@ccl.net
Subject: Digital machines and Company: disgust and despair ....


Hi!

Sorry folks for wasting the band width, but i am pretty desperate now. There
seem to be little option for me. I am writting this totally disgusted with
Digital Equipment(India) ltd. 

We have ordered a few w/s from digital. They sell for, whatever reasons,
through Value Added Resellers. We have problem right from that point. the
solution sought and promised and what we get are different. The repeated
reminders to either of them have helped anly getting ocaisonal assurances
(obviously false ones). 

What i am addressing here is is this is how Digital behaves generally or
Digital Indial is different ? This might help us in deciding for future
purchase and advicing others [ I am advising a few other molecular labs on
their purcahses].  I am putting it here as many of you must have delt with such
companies.

I am enclosing a letter i wrote to VP DEIL. 

If someone out there has any solution pls. oblige.

Mrigank

______________________________________________________________________________


Mr. Bhaskar Parmanik, Vice President      Dated : December 28, 1994
Digital Equipment (India) Ltd.
Digital Park
Suburb II Stage
Yeswantpur, Banglore 22.

Dear Mr. Parmanik,

This is  in regard  to our purchase of Digital Alpha Workstations.
The whole  order  was  processed  through  Digital's  Value  Added
Resellers APTech.   There had been plethora of problems right from
the beginning.   We  have time  to time apprised these problems to
both APTech  as well  as Digital.   Unfortunately the solutions so
far have  not reached us and even response to our queries had been
far from satisfactory.  They are not even acknowledged duly, leave
apart a  prompt reply.   {\em  This should  be borne  in mind that
seven DEC 3000/300 LX machines were installed on 25.7.94 i.e. more
than five  months ago  and DEC  3000/600 was  installed on 12.8.94
i.e. more  than four  and a  half months ago.}  Still due to these
pending problems  we have  not been  able to  use  these  machines
optimally which  not only hamper the work for which these machines
were bought  but also  implies an  effective loss on warranty.  We
would appreciate  if each  of the  problems is  addressed  in  the
following perspective separately.

1.   If at all a solution exists with you?
2.   If yes, than what is the time frame to get the solution?
3.   If no, than where does it exists?
4.   If answer  to `3'  is `not  known' please  explicitly mention
     that.

I am dividing the problems in three parts.

#    Problems regarding not getting the solution we sought.

     1.   We wanted  a solution  of the  kind where we can use one
          machine (3600)  as a  main compute box and sophisticated
          display system  and other  for development  and  routine
          work.     Our  main  application  involved  running  and
          developing of  graphics software  using OpenGL.  We have
          insisted this right at the time of placing the order and
          were even  contemplating to go for PXG board despite its
          inferior performance.   Since  at that  time ZLX  boards
          were not supporting OpenGL.  Based on an announcement of
          Digital that  by March  ZLX board will support OpenGL we
          decided to  go for  that.   We have  also asked about HX
          card (which  is there  in 300  LX  machines)  to  APTech
          representative and  he like  any other salesman said `no
          problem'. However,  now we  have discovered that HX does
          not support  OpenGL. {\em  This must  be noted  that our
          idea was  not to  boast that  we have eight workstations
          but was  to actually  use them  for our purpose. In this
          regard we  feel being  cheated as  we have  placed  this
          order  against  a  very  competitive  offer  from  other
          party.}

     2.   We have  ordered a  table top DAT with the understanding
          that we  should be  able to use the same with any of the
          machines.   However, the one we got as a cable which can
          fit only  3600 SCSI  slot.  Both APTech and Mr. Sukhdeep
          Singh of  Digital have  promised us  a solution  to this
          long ago  but till  date the  solution remains with them
          only.

#    Problems pending with Digital

     1.   The CSLG  licences PAKs  have yet  to arrive for reasons
          best known to Digital.  It is surprising to see that how
          was it  conceived to have a machine and software without
          PAKs and  still use  it.   This reduces  the machines to
          ornaments.  Though some of the licences were provided on
          temporary basis but still the complete range of software
          that we  want to  use, we  are not able to use.  We have
          been listening from July that PAKs have been despatched.
          One really  wonders by  what mean  they have  been sent.
          Could some  knowledgeable person  in DEIL  elaborate  on
          this?

     2.   We  have   observed  some  problems  with  3600  machine
          already. The  machine periodically  blinks  and  reboots
          itself.   It has  been notified  to local  DEIL  office.
          However, we are yet to get a solution to this.

     3.   We have  time and  again  asked  Digital  representative
          about not  been able  to use numbers represented by more
          than 32  bit word.  A possible solution suggested was to
          use double  words.  However, this posses a question that
          by default  we are loosing on the accuracy with floating
          point numbers, that is expected of a 64 bit machine.

     4.   DECnet/OSI and  NAS which  were explicitly  ordered with
          the system  are not  supported on  the version  of OSF/1
          that we have. Therefore, we cannot use these software.

     5.   We have  not been  able to use X server running on other
          OSF machine  which implies  that  we  cannot  use  these
          machines as  display boxes.  This is probably due to the
          fact that we have not been able to run DECnet.

     6.   DEC spin  does not  support 24  bit planes.   This means
          that it  cannot be run on 3600 machines which has ZLX-M1
          card.

#    We have  sought some  suggestions and assistance from Digital
     but have  not got  any satisfactory answer to them.  They are
     as follows

     1.   We wanted  to find  out if  we can  use the CD-ROM drive
          installed on  3600 machine  running OSF/1  from  OpenVMS
          boxes.   If we  can do  so then  we would like to go for
          procurement of OpenVMS and its layered products CD-ROM.

     2.   We wanted  to find  out if we can get any suggestions or
          assistance to  install PVM3 or HenCE this will enable us
          to use  workstations that  we have  as parallel  virtual
          machines.

We would appreciate an early and prompt reply and action from your
side and  also would  like to  know that  {\em if  is it  a normal
practice of  a reputed company like Digital or for some reasons we
have  been   singled  out.}     We  also  want  to  find  out  the
possibilities of  placing  order  with  Digital  directly  without
having to go through any VAR.

Thanking you,

Sincerely

(Mrigank)
_____________________________________________________________________________

 
----
/Mrigank                             \/ Phone  +91 172 690557               \
\Institute of Microbial Technology   /\ Email:  mrigank@imtech.ernet.in     /
/Sector 39A,                         \/ FAX: +91 172 690585                 \
\Chandigarh 160 014 India.           /\                                     /
 \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//  
-- When I feed the poor, they call me saint. When I ask why the poors do
   not have food, they call me communist - Archbishop Camaran


From jkl@ccl.net  Fri Mar  3 16:24:51 1995
Received:  for jkl@ccl.net
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Date: Fri, 3 Mar 1995 15:55:33 -0500
From: Jan Labanowski <jkl@ccl.net>
Message-Id: <199503032055.PAA18572@www.ccl.net>
To: chemistry@ccl.net
Subject: Support letters
Cc: jkl@ccl.net


It is me again...

Thank you for all who are sending the letters. My FAX was hard at work today.
I will soon send you confirmations/thanks. You still have plenty of time
(two weeks) to send a letter if you did not do so. As I stressed, it is
much more preferable that they are paper/FAX letters rather than e-mail.
This is how the system still works, and pritout of e-mail is still not
considered a "formal style".

Sorry for taking the bandwidth again (there was too much already about
the letters of support on the list). Please send me your comments directly,
so we do not distract ourselves from the topic of this list -- Computational
Chemistry. Some people suggested that I should put a form letter. While,
I agree, this is a neat idea, the problem is that these letters WILL BE READ,
NOT COUNTED. And persons who will read these letters will surely be interested
in what people think about the list, rather than what I think (I will have my
page limit to put my ideas there). Moreover, your ideas, suggestions, and
reactions are very important to me. Last but not least, it is also a big and
binding decision for me. 

I will keep you posted on how situation developes. Also, I will for sure
change some ideas in the proposal when I submit/resubmit it based on your
comments and ideas. By big thank for all who helped, and I still hope that
more of you will help me to save the list. There are several options which
I am pursuing, and when I am free to talk about it, I will. What are the
chances that list will be funded? My estimate is that it will be around
the ratio of letters_received/total_subscribers.

And now, please, let us go back to Computational Chemistry.


Thank you again for your support,
Jan
jkl@ccl.net
-- 

Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc.
Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163
ph:(614)-292-9279,  FAX:(614)-292-7168,  E-mail: jkl@ccl.net  JKL@OHSTPY.BITNET


From brian@bert.chem.wsu.edu  Fri Mar  3 19:09:26 1995
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From: brian@bert.chem.wsu.edu (Brian W. Beck)
Message-Id: <9503032324.AA18751@bert.chem.wsu.edu>
Subject: Re: CCL:support CCL
To: lings@bcserv.wustl.edu (S. Frank Ling)
Date: Fri, 3 Mar 1995 15:23:55 -0800 (PST)
In-Reply-To: <9503031852.AA20059@bcserv.wustl.edu> from "S. Frank Ling" at Mar 3, 95 12:52:21 pm
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S. Frank Ling wrote:
: 
: 
: Although I did send in my letter, may I suggest "form" letters 
: for more people to sign? :-)  Or do people feel strongly about
: their individualism to write their own?
: SF Ling
: 
	I agree. I know it's just laziness on my part, but if someone
	were to provide a WWW page with FORMS that could be filled
	out, with an additional entry for individual comments, then
	Jan could print them out. The user could enter contact addresses and
	phone numbers so that the various granting agencies could reach
	them for reference. I'm sure something like that would dramatically
	boost the statistics. Even if the agency thought a WWW form carried
	only half the weight of a hand written letter, you probably would
	still boost the support letters but several hundred.

	-Brian

-- 
=============================================================================
|   .---------.| Brian W. Beck      |    E-mail Addresses:                  |
|/\ |         ||--------------------|        brian@bert.chem.wsu.edu        |
|| \\     WSU || Biochem/Biophysics |     f0388913@jaguar.csc.wsu.edu       |
|\  -        *|| WSU ,  261 Fulmer  |     URL:    http://elmo.chem.wsu.edu/ |
| |           || Pullman, WA        |    VOICE    (509) 335-4083            |
| \___________||       99164-4660   |      FAX    (509) 335-9688            |
=============================================================================


From apisan@servidor.unam.mx  Fri Mar  3 21:09:27 1995
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From: Pisanty Baruch Alejandro-FQ <apisan@servidor.unam.mx>
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Subject: Reasons to ACT NOW supporting the CCL
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Dear CCLers,

it is now time to show our colours and support the CCL. Not doing so 
would be, from my point of view, callous, selfish and inconsiderate.

As some of you might remember, I ran a survey of the List last Summer. 
The response to my questions was very good, with over 15% of the people 
writing back detailed and informative replies. The main body of the 
analysis is now in the process of being published and unfortunately 
copyright straitjackets forbid bringing that analyisis to light on the 
List right now.

However, based on the results of the survey, I CAN and MUST tell all of you 
that the List is an unqualified 
success, a vital link to the world for many workers in the field, and a 
tool for research and teaching without par. It is one of the most decent 
and well-behaved lists around, it has one of the best 
information-to-noise ratios, and it is distinguished by the high level of 
discussion available. The variety of work done by the CCLers and its 
level of scientific and technical importance is truly astounding.

With this in mind, let me urge you to make a veritable rally of support 
for the Computational Chemistry List run by Jan Labanowski, in the form 
of an avalanche of support letters sent to him by fax or mail. A virtual 
community is still a community and it has to be able to show that life in 
cyberspace is still the life of human beings which are able to express 
themselves beyond the lowly forms of the flame and reprimand, and to 
recognize and praise its well-doers of which a prime example is Jan.

Yours truly,

Alejandro

.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .
Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM,
Universidad Nacional Autonoma de Mexico (UNAM)
Ciudad Universitaria
04510 Mexico DF
MEXICO

Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010
.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .


