From owner-chemistry@ccl.net Sun Oct 30 00:01:00 2005 From: "RMC Biosciences, Inc. rcasey+/-rmcbiosciences.com" To: CCL Subject: CCL: Recent disturbing behavior on the CCL. Message-Id: <-29843-051029193441-26860-ZizFqZ3Ok+6bTy2GfJrhzQ-.-server.ccl.net> X-Original-From: "RMC Biosciences, Inc." Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=response Date: Sat, 29 Oct 2005 17:34:33 -0600 MIME-Version: 1.0 Sent to CCL by: "RMC Biosciences, Inc." [rcasey]_[rmcbiosciences.com] I agree...... Regards, Richard Casey ----- Original Message ----- > From: "David F. Green dfgreen,ams.sunysb.edu" To: "Casey, Richard " Sent: Saturday, October 29, 2005 11:57 AM Subject: CCL: Recent disturbing behavior on the CCL. > > Sent to CCL by: "David F. Green" [dfgreen]=[ams.sunysb.edu] > To all members of the list: > > I've been a subscriber to the CCL for close to ten years, and have never > considered dropping it until now. > > However, I have noticed that in the past month or so, several threads have > degraded into very unprofessional diatribes involving personal insults to > both posters and uninvolved individuals or groups. I find this trend very > disturbing, and the behavior is completely inappropriate in what is meant > to be a scientific forum. I think that the majority of the community > would agree would me in requesting that people make every effort to remain > respectful of the other members of the list, and to keep posts on topic. > > Given the amount of effort that Jan has put into creating and maintaining > this important resource for the community (and we all know >> from recent posts how much work this has involved), we ought to do our > part to help it continue to be successful. If this type of behavior > continues, however, I'm afraid the list is going to have no future, as > many subscribers will be driven away. > > Thank you, > > David > > ======================================================================== > David F. Green ams.sunysb.edu> > Assistant Professor http://www.ams.sunysb.edu/~dfgreen/ > Applied Mathematics and Statistics > Stony Brook University Office: +1-631-632-9344 > Math Tower, Room 1-117 Mobile: +1-617-953-3922 > Stony Brook, NY 11794-3600 Fax: +1-631-632-8490 > ========================================================================http://www.ccl.net/chemistry/sub_unsub.shtml> > > From owner-chemistry@ccl.net Sun Oct 30 00:36:01 2005 From: "john furr john.furr/a\gmail.com" To: CCL Subject: CCL: Recent disturbing behavior on the CCL. Message-Id: <-29844-051029182537-526-4Y0dRh+c+eTv9c6l9owcoA]![server.ccl.net> X-Original-From: john furr Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 29 Oct 2005 18:25:31 -0400 MIME-Version: 1.0 Sent to CCL by: john furr [john.furr*_*gmail.com] I would like to second David Green. On 10/29/05, David F. Green dfgreen,ams.sunysb.edu wrote: > > Sent to CCL by: "David F. Green" [dfgreen]=[ams.sunysb.edu] > To all members of the list: > > I've been a subscriber to the CCL for close to ten years, and have never > considered dropping it until now. > > However, I have noticed that in the past month or so, several threads > have degraded into very unprofessional diatribes involving personal > insults to both posters and uninvolved individuals or groups. I find > this trend very disturbing, and the behavior is completely inappropriate > in what is meant to be a scientific forum. I think that the majority of > the community would agree would me in requesting that people make every > effort to remain respectful of the other members of the list, and to > keep posts on topic. > > Given the amount of effort that Jan has put into creating and > maintaining this important resource for the community (and we all know > > from recent posts how much work this has involved), we ought to do our > part to help it continue to be successful. If this type of behavior > continues, however, I'm afraid the list is going to have no future, as > many subscribers will be driven away. > > Thank you, > > David > > ======================================================================== > David F. Green > Assistant Professor http://www.ams.sunysb.edu/~dfgreen/ > Applied Mathematics and Statistics > Stony Brook University Office: +1-631-632-9344 > Math Tower, Room 1-117 Mobile: +1-617-953-3922 > Stony Brook, NY 11794-3600 Fax: +1-631-632-8490 > ========================================================================> > > > From owner-chemistry@ccl.net Sun Oct 30 01:10:02 2005 From: "Fernando D. Vila fer===tiziano.phys.washington.edu" To: CCL Subject: CCL: Off topic: Just a friendly reminder.. Message-Id: <-29845-051030003650-306-ZTgvODfGyX9gZIeSILKmIQ|server.ccl.net> X-Original-From: "Fernando D. Vila" Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Sat, 29 Oct 2005 21:36:47 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Fernando D. Vila" [fer]|[tiziano.phys.washington.edu] Ahhh.. how I like the smell of troll in the morning.. :-) I have been a member of the CCL for a long time, since around 1992 probably, and I have to say that it took that long for this list to acquire a troll. And now we have at least two!! Yeay! Yes, yes, I know, like beauty, "trollness" is in the eye of the beholder. But I'm pretty sure that many people in the list agree with my assessment. One could actually go and look at the natural history classification of trolls and find Unixus Gurus and Rightwingnatus Cutmytaxes, but I disgress.. This message was simply to remind everyone of the following: DO NOT FEED THE TROLL. Best regards, Fer. PS: I know it's hard, it means you have to swallow your pride and just let things pass, but believe me, it's better in the long run Ubi dubium ibi libertas. ******************************************************************************* Fernando D. Vila Voice (206)543-9697 Department of Physics Fax (206)685-0635 University of Washington E-mail fdv]~[u.washington.edu Seattle, WA 98195, USA WWW http://faculty.washington.edu/fdv ******************************************************************************* From owner-chemistry@ccl.net Sun Oct 30 08:16:00 2005 From: "Kerwin D Dobbs Kerwin.D.Dobbs .. usa.dupont.com" To: CCL Subject: CCL: To feed or not to feed ... Message-Id: <-29846-051030080354-14647-Jn78GjSk6F6u7fxt8xgXig * server.ccl.net> X-Original-From: Kerwin D Dobbs Content-Type: multipart/alternative; boundary="=_alternative 0043874E852570AA_=" Date: Sun, 30 Oct 2005 07:13:42 -0500 MIME-Version: 1.0 Sent to CCL by: Kerwin D Dobbs [Kerwin.D.Dobbs=-=usa.dupont.com] This is a multipart message in MIME format. --=_alternative 0043874E852570AA_= Content-Type: text/plain; charset="US-ASCII" Yes, I have to agree strongly with Fernando: PLEASE STOP FEEDING THE TROLLS!! Kerwin > > Sent to CCL by: "Fernando D. Vila" [fer]|[tiziano.phys.washington.edu] > Ahhh.. how I like the smell of troll in the morning.. :-) > > I have been a member of the CCL for a long time, since around 1992 > probably, and I have to say that it took that long for this list to > acquire a troll. And now we have at least two!! Yeay! > > Yes, yes, I know, like beauty, "trollness" is in the eye of the beholder. > But I'm pretty sure that many people in the list agree with my assessment. > One could actually go and look at the natural history classification of > trolls and find Unixus Gurus and Rightwingnatus Cutmytaxes, but I > disgress.. > > This message was simply to remind everyone of the following: > > DO NOT FEED THE TROLL. > > Best regards, Fer. > > PS: I know it's hard, it means you have to swallow your pride and just let > things pass, but believe me, it's better in the long run > > Ubi dubium ibi libertas. > ******************************************************************************* > Fernando D. Vila Voice (206)543-9697 > Department of Physics Fax (206)685-0635 > University of Washington E-mail fdv : u.washington.edu > Seattle, WA 98195, USA WWW http://faculty.washington.edu/fdv > ******************************************************************************* This communication is for use by the intended recipient and contains information that may be Privileged, confidential or copyrighted under applicable law. If you are not the intended recipient, you are hereby formally notified that any use, copying or distribution of this e-mail, in whole or in part, is strictly prohibited. Please notify the sender by return e-mail and delete this e-mail from your system. Unless explicitly and conspicuously designated as "E-Contract Intended", this e-mail does not constitute a contract offer, a contract amendment, or an acceptance of a contract offer. This e-mail does not constitute a consent to the use of sender's contact information for direct marketing purposes or for transfers of data to third parties. Francais Deutsch Italiano Espanol Portugues Japanese Chinese Korean http://www.DuPont.com/corp/email_disclaimer.html --=_alternative 0043874E852570AA_= Content-Type: text/html; charset="US-ASCII"
Yes, I have to agree strongly with Fernando:

PLEASE STOP FEEDING THE TROLLS!!

Kerwin

>
> Sent to CCL by: "Fernando D. Vila" [fer]|[tiziano.phys.washington.edu]
> Ahhh.. how I like the smell of troll in the morning.. :-)
>
> I have been a member of the CCL for a long time, since around 1992
> probably, and I have to say that it took that long for this list to
> acquire a troll. And now we have at least two!! Yeay!
>
> Yes, yes, I know, like beauty, "trollness" is in the eye of the beholder.
> But I'm pretty sure that many people in the list agree with my assessment.
> One could actually go and look at the natural history classification of
> trolls and find Unixus Gurus and Rightwingnatus Cutmytaxes, but I
> disgress..
>
> This message was simply to remind everyone of the following:
>
> DO NOT FEED THE TROLL.
>
> Best regards, Fer.
>
> PS: I know it's hard, it means you have to swallow your pride and just let
> things pass, but believe me, it's better in the long run
>
> Ubi dubium ibi libertas.
> *******************************************************************************
> Fernando D. Vila                Voice    (206)543-9697
> Department of Physics           Fax      (206)685-0635
> University of Washington        E-mail   fdv : u.washington.edu
> Seattle, WA 98195, USA          WWW      http://faculty.washington.edu/fdv
> *******************************************************************************
This communication is for use by the intended recipient and contains
information that may be Privileged, confidential or copyrighted under
applicable law. If you are not the intended recipient, you are hereby
formally notified that any use, copying or distribution of this e-mail,
in whole or in part, is strictly prohibited. Please notify the sender by
return e-mail and delete this e-mail from your system. Unless explicitly
and conspicuously designated as "E-Contract Intended", this e-mail does
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of a contract offer. This e-mail does not constitute a consent to the
use of sender's contact information for direct marketing purposes or for
transfers of data to third parties.

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--=_alternative 0043874E852570AA_=-- From owner-chemistry@ccl.net Sun Oct 30 08:51:01 2005 From: "ccl mekelleche ccl_mekelleche===yahoo.fr" To: CCL Subject: CCL:G: Gibb's free energy Message-Id: <-29847-051030070059-9882-IXX7ndskXq28f7gGDhMwWA]*[server.ccl.net> X-Original-From: ccl mekelleche Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1215315236-1130670053=:54883" Date: Sun, 30 Oct 2005 12:00:53 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: ccl mekelleche [ccl_mekelleche a yahoo.fr] --0-1215315236-1130670053=:54883 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Hi, How to calculate the Gibb's free energy for a molecule using gaussian software ? Sincerely, --------------------------------- Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger Téléchargez le ici ! --0-1215315236-1130670053=:54883 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit

Hi,

How to calculate the Gibb's free energy for a molecule using gaussian software ?

Sincerely,

Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger
Téléchargez le ici ! --0-1215315236-1130670053=:54883-- From owner-chemistry@ccl.net Sun Oct 30 10:37:00 2005 From: "Stephen P. Molnar, Ph.D. s.molnar\a/sbcglobal.net" To: CCL Subject: CCL: Recent disturbing behavior on the CCL. Message-Id: <-29848-051030091217-31584-V8Ez98/M1/uZComMcmWoJw**server.ccl.net> X-Original-From: "Stephen P. Molnar, Ph.D." Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Sun, 30 Oct 2005 08:12:12 -0500 Mime-Version: 1.0 Sent to CCL by: "Stephen P. Molnar, Ph.D." [s.molnar**sbcglobal.net] I also agree! What does this thread have to do with computational chemistry? At 06:34 PM 10/29/2005, you wrote: >Sent to CCL by: "RMC Biosciences, Inc." [rcasey]_[rmcbiosciences.com] >I agree...... > >Regards, >Richard Casey > >----- Original Message ----- >>From: "David F. Green dfgreen,ams.sunysb.edu" >To: "Casey, Richard " >Sent: Saturday, October 29, 2005 11:57 AM >Subject: CCL: Recent disturbing behavior on the CCL. > > >> >>Sent to CCL by: "David F. Green" [dfgreen]=[ams.sunysb.edu] >>To all members of the list: >> >>I've been a subscriber to the CCL for close to ten years, and have never >>considered dropping it until now. <...cut...> Stephen P. Molnar, Ph.D. Life is a fuzzy set Foundation for Chemistry Multivariant and stochastic http://www.geocities.com/FoundationForChemistry From owner-chemistry@ccl.net Sun Oct 30 11:11:00 2005 From: "janl-,-speakeasy.net" To: CCL Subject: CCL: Comments from CCL unmoderator Message-Id: <-29849-051030105846-27462-RCR2Uo1WWt+b0EJ/rSBF5Q-.-server.ccl.net> X-Original-From: janl++speakeasy.net Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Sun, 30 Oct 2005 15:58:40 +0000 MIME-Version: 1.0 Sent to CCL by: janl]^[speakeasy.net Dear CCL Members, With the wave of unsubscriptions and personal e-mail that I received lately, I would like to clarify a few things: 1) I do not moderate the list. Why? a) I do not want to be sued. b) I do not want to make decisions what is right and wrong for the CCL, even if I consider myself qualified. c) Moderating CCL would be a substantial effort on my part. Currently the income that CCL brings barely covers cost of its operation (hardware, network connectivity, backup media, electricity, etc.). It definitely does not cover my time in any significant and noticeable way. 2) From any rational point of view, the CCL is a hobby project for me. As long as I have time, I will try to improve it and make it better, but obviously, hopefully sooner than later, I will need to put my time and effort into tasks for which I am paid. I am in the process of polishing my CV and will soon look for gainful employment. 3) CCL is not based on subscriptions. ANYONE (subscribed or not) can post to the list. While there are some checks (you do not see much spam [depending on the definition] on the list), you do not have to be a recipient of CCL messages to be able to post to CCL. I elaborated on this before in my previous emails. Time allowing, I will put these explanations on the Web. 4) I will hopefully soon introduce tools that will allow you to tailor/filter the messages received from CCL. When I am ready, I will tell you how. The tool will be initially based on regular expressions that you enter to match the messages. Later on, I may introduce "profiles" (e.g., I want messages on "drug design", "ab initio", "molecular dynamics"), provided that I will find time to work on these issues. Again, please understand that I am not retired and I have kids school age. You will soon be able to score messages (adding positive and negative partial scores) for regular expression matches on message body and the From: line to accept or discard messages that are sent to you based on the threshold. With regret, I will not contribute my 2c worth on open/not-open source and free software and the Unix/Windows debate. I would like to ASK YOU ALL to post USEFUL stuff to CCL, i.e., the stuff that we can use in our research and teaching. E.g., commenting on the recent discussion, I would really be happy to hear more about paging approaches in whatever-Unix vs. Windoz that the fact that, for example, the Gates is filthy rich with only few pre-legal classes at Harvard. Jan Your unmoderator. jkl##ccl.net From owner-chemistry@ccl.net Sun Oct 30 11:47:00 2005 From: "PeeKay Emeye zmatrix/./rediffmail.com" To: CCL Subject: CCL: Recent disturbing behavior on the CCL. Message-Id: <-29850-051030085301-8524-NqlLObDbIs3EQwL/8R3y5Q**server.ccl.net> X-Original-From: "PeeKay Emeye" Content-type: multipart/alternative; boundary="Next_1130657094---0-202.54.124.203-19254" Date: 30 Oct 2005 07:24:54 -0000 MIME-Version: 1.0 Sent to CCL by: "PeeKay Emeye" [zmatrix : rediffmail.com] This is a multipart mime message --Next_1130657094---0-202.54.124.203-19254 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline I agree with Mr. David. The CCL should be what it is meant for. However, = if there are discussions like this they must be for the sake of knowledge r= ather than based on prejuidices.=0Athanks=0AImran --Next_1130657094---0-202.54.124.203-19254 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0AI agree with Mr. David.  The CCL should be what it is meant for.=   However, if there are discussions like this they must be for the sak= e of knowledge rather than based on prejuidices.
=0Athanks
=0AImran= =0A

=0A

=0A=0A --Next_1130657094---0-202.54.124.203-19254-- From owner-chemistry@ccl.net Sun Oct 30 13:33:00 2005 From: "Mark Hahn hahn/a\physics.mcmaster.ca" To: CCL Subject: CCL: how much GUI? Message-Id: <-29851-051030125339-17671-cyn5crIZaOSk0BpA6k/20w:_:server.ccl.net> X-Original-From: Mark Hahn Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Sun, 30 Oct 2005 12:11:03 -0500 (EST) MIME-Version: 1.0 Sent to CCL by: Mark Hahn [hahn(0)physics.mcmaster.ca] > In fact, I have a problem with students' over-reliance on a GUI. A command > shell is simply superior to a GUI when it comes to modifying your > environment. You do have the full functionality with a command shell that is > simply impossible to fully implement with a GUI. Yes, I do value a GUI when > there are tasks that require are repetitive (hence can be automated). But a > decent script writer (Korne or C-shell), can also accomplish those things. that's funny, since when I first read this, I couldn't understand - I think of GUIs as almost exclusively for one-off tasks. whereas scripting (real scripting ala perl/python/java) is for adding real logic and transformation between existing building blocks. not just rote sequencing. I think it's useful to separate these concepts: - GUI which is the most natural and productive way to manipulate entities which have clear on-screen analogs and which can be meaningfully manipulated by point-click-draging. - scripting, which is a kind of low-overhead programming that lets us add significant value to a workflow above mere sequencing of operations. - the (unix) commandline environment, which is sort of a workbench with many general-purpose tools and building blocks available. there is nothing anti-GUI about the commandline, and without scripting, the commandline would be much less useful. - "real", compiled, programming languages whose greater efficiency lets us do the heavier data manipulation. this is how you create new tools or building blocks. you can think of this as a natural progression from mechanisms that require greater expertise (C++ programming) to those that require very little (what-you-see-is-what-you-get editing, web interfaces, etc.) the latter still require that you learn the symbology, but there aren't any deep subtleties like "floats that are 128b aligned can use 4x SIMD on SSE2". further, these concepts are somewhat independent: there have been GUI scripting languages, for instance, and almost everyone gets their commandline by clicking on a "terminal" icon. but most of the interesting things you can do in a commandline have no obvious analog in the GUI, so there isn't _that_ much synergy. the main problem with GUIs is when you try to go past their design. the main problem with commandline/programming environments is the opposite: that they're too open-ended, and without guidance, a novice will flounder. for students in some fields, being a pure end-user (doing no programming, even just scripting) may be perfectly adequate. in other fields, programming is an inherent part of the practice, and students must be carefully exposed to good examples, early, so they can understand how to use the tools to build what they need. regards, mark hahn.