From owner-chemistry@ccl.net Sun Oct 16 10:17:00 2005 From: "samira samira h_chemouri^yahoo.fr" To: CCL Subject: CCL: experimental results of ketene and diazabutadiene reaction Message-Id: <-29625-051016075225-18665-TNnFDgQi2k9KpBXwgExo1A]^[server.ccl.net> X-Original-From: samira samira Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1805148692-1129459935=:11119" Date: Sun, 16 Oct 2005 12:52:15 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: samira samira [h_chemouri() yahoo.fr] --0-1805148692-1129459935=:11119 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit dear hafida i want to study the ketene and diazabutadiene reaction theoritically and i want some experimental results about this reaction thank you --------------------------------- Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger Téléchargez le ici ! --0-1805148692-1129459935=:11119 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
dear hafida
i want to study the ketene and diazabutadiene reaction theoritically and i want some experimental results about this reaction
thank you

Appel audio GRATUIT partout dans le monde avec le nouveau Yahoo! Messenger
Téléchargez le ici ! --0-1805148692-1129459935=:11119-- From owner-chemistry@ccl.net Sun Oct 16 13:58:00 2005 From: "Cory Pye cpye|*|crux.smu.ca" To: CCL Subject: CCL: Where can you publish articles on software? Message-Id: <-29626-051016133512-20442-DDGKrZwksgNOQaCjLQ6O6w~~server.ccl.net> X-Original-From: Cory Pye Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Sun, 16 Oct 2005 14:35:02 -0300 (ADT) MIME-Version: 1.0 Sent to CCL by: Cory Pye [cpye:_:crux.smu.ca] On Sat, 15 Oct 2005, Perry E. Metzger perry[]piermont.com wrote: > > Sent to CCL by: "Perry E. Metzger" [perry*|*piermont.com] > [stuff deleted] > > Well, suppose you publish some research and, even without the use of > your code, other people make advancements that you wanted to make > first just by looking at your work and saying "hey, this is a cool > thing to try next". Tough luck for you. That's how science works. Of > course, if you aren't silly, you don't mind and it doesn't hurt > you. Einstein didn't come up with spacetime -- Minkowski did, looking > at Einstein's 1905 papers. Did Einstein then winge "you did that > before I could"? No. Did Poincare spend all his time complaining that > Einstein was influenced by him and published first? No. > Sure, this can happen. When you publish a paper, you allow your ideas to be peer-reviewed, then adapted by others to suit their needs. If I had plans to publish a followup article, I would probably not release the source until after it was published. I am certainly not obligated to HELP others scoop my ideas by giving them my source. One shouldn't underestimate the educational benefit of having to re-implement code. Re-writing code gives you a much greater appreciation and understanding of the original author's work. In some ways, this is similar to drug companies having a 5 or 10 year patent protection from generics. Perhaps a similar thing, but shorter time (2-3 years), could be a useful compromise. In my case, the original idea was Klamt's. I took a buggy and limited implementation in ADF 2.0, reincorporated it into 2.3, then reincorporated it into ADF98 development version, which was a major rewrite because of the change in the integration details. At that point I gave the code to ADF so that they could maintain it, and wrote up the paper describing the finer details of the implementation. I encourage folks when they use ADF COSMO to cite both my paper, and the original paper of Klamt. There are numerous versions of COSMO now, as implemented in Gaussian 92 (Truong), Gaussian 98 (Barone), ADF (me), DMol, MNDO/d, PARAGAUSS, GAMESS-US, etc. The details of the implementation are described in the papers. If I had kept it totally to myself, only in ADF 2.3, it would now be obsolete. By giving it to SCM and the affiliated developers, it has a life of its own. Lots of people use it and suggest improvements, even though it isn't open source. I'm quite happy to see people using and acknowledging it, I don't want money for it. [stuff deleted] > > I'm going to be so bold as to say that science doesn't exist to > advance people's careers, and that good science isn't done very often > by people so obsessed with careerism that they withhold information in > the hope of gaining an edge over scientific competitors. I'll go > further and say that people obsessed with their careers to this extent > don't actually have good ones, either on the level of enjoying them or > on the level of getting ahead. Not so paradoxically, doing good work > is more important than relentless scheming and gamesmanship. That > doesn't mean you should ignore personal advancement, but it does mean > that spending all your time being a backbiting bitter schemer doesn't > really do as much good as having good ideas and getting them out. This is true. However, if the hypothetical professor in my previous e-mail doesn't get tenure and his student doesn't get his Ph. D., then the short-term advancement in science is more than nullified by the fact that these two individuals now cannot make any further contributions in academia. Who would re-hire a person denied tenure or without a Ph. D.? They are consigned to a sessional appointment or lecturer position with no possibility of advancement. I feel that the long-term scientific contributions are traded for short-term gain. [stuff deleted] > > The sad reality is that things like this can and do happen and a little > > paranoia goes a long way. > > So you claim, but I really think you're presenting a very twisted view > of the world. If you really live your life that way, you're going to > be bitter all the time instead of productive. I know of people who go to conferences to hear talks about unpublished work by some junior guy or person at a small institution, essentially stealing their ideas, then put their army of 20 postdocs on the same problem in an attempt to beat them to the press. I have also heard of senior faculty rejecting grant proposals from junior guys, and submitting a very similar proposal in the next round. If push comes to shove, who will be believed, the senior or junior guy? Perhaps one's paranoia can be switched off once one has the letter from the university president congratulating you on one's tenure and promotion to associate :-) I propose a new reality TV show called "Tenure-Track". It would be a cross between "Survivor" and "Cops". [more stuff deleted] ************* ! Dr. Cory C. Pye ***************** ! Associate Professor *** ** ** ** ! Theoretical and Computational Chemistry ** * **** ! Department of Chemistry, Saint Mary's University ** * * ! 923 Robie Street, Halifax, NS B3H 3C3 ** * * ! cpye_._crux.stmarys.ca http://apwww.stmarys.ca/~cpye *** * * ** ! Ph: (902)-420-5654 FAX:(902)-496-8104 ***************** ! ************* ! Les Hartree-Focks (Apologies to Montreal Canadien Fans) From owner-chemistry@ccl.net Sun Oct 16 18:33:00 2005 From: "David J Hardy dhardy**ks.uiuc.edu" To: CCL Subject: CCL: W:"NAMD-lite" software release announcement Message-Id: <-29627-051016180049-24811-h6Jl+JUdXpCbo3q5u0hxGg(_)server.ccl.net> X-Original-From: "David J Hardy" Sent to CCL by: "David J Hardy" [dhardy~~ks.uiuc.edu] MDX Release Announcement The Theoretical and Computational Biophysics Group at the University of Illinois is proud to announce the initial public release of MDX, a collection of C libraries to enable the development of methods for molecular dynamics of biomolecules. The target audience is anyone interested in using and extending these libraries for the purpose of methods development and experimentation. Two major methods currently being developed within MDX are multilevel summation method (MSM) for the fast evaluation of electrostatic forces and MDAPI, a high-performance interfacing of a front end with an MD engine, intended for use in a future release of NAMD. The codes have been successfully tested and should compile and run on Linux, Solaris, and Darwin (Mac OS X). Compiling the software requires the GNU version of make. The libraries are modular with well documented interfaces designed in an object-based approach. The libraries include force evaluation, time integration, MSM computation, and MD file I/O. The MDSim application performs an MD simulation using a subset of NAMD configuration options, so can viewed as "NAMD-lite". MDSim is linked as a front end that uses the MDAPI to interface to an MD engine, providing a nontrivial demonstration of the interface. MDX is available from http://www.ks.uiuc.edu/Development/MDTools/mdx/ as a source code distribution, released under the University of Illinois/NCSA Open Source License. Questions or comments may be directed to dhardy]^[ks.uiuc.edu.