From h.rzepa@ic.ac.uk Sun Dec 22 05:11:15 1996 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id EAA16116; Sun, 22 Dec 1996 04:27:48 -0500 (EST) Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 0.57 #1) id 0vbkC8-0007d7-00; Sun, 22 Dec 1996 09:27:44 +0000 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id JAA19236 for ; Sun, 22 Dec 1996 09:27:28 GMT Received: from [155.198.63.18] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id JAA22864; Sun, 22 Dec 1996 09:26:43 GMT X-Sender: rzepa@155.198.63.8 Message-Id: In-Reply-To: <199612180350.VAA13918@pulsar.cs.wku.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sun, 22 Dec 1996 09:24:39 +0000 To: chemistry@www.ccl.net From: "Rzepa, Henry" Subject: CCL:Re: James Stewart's article >> This copyrighted program is intended for users. It can be obtained >> from the QCPE. There is no license fee for academic users, the >> license for commercial use is $2,000. > >The reason I never consider using the QCPE is that once I happened >to look at a list of prices for obtaining the software. It might be >that the hundreds of dollars these programs seem to cost is due only >to distribution fees, but the simple fact is that I can't afford it. >From my point of view, there is no QCPE. That's for rich folks. > >I understand that the QCPE could not afford itself if it did not >charge these fees, but from where I sit the net effect is the same. The above discussion about agencies such as QCPE leads me to speculate about where we might be going in the future. QCPE represents a milestone in computational chemistry, since for over 35 years it has represented an organised and maintained site where users can obtain source code and documentation for what I will call program "packages". About 15 years ago, we saw the start of the commercial chemistry software industry, but again the model was the same, ie "shrink wrapped" documented packages, although here the user often had to add their own code via custom APIs rather than source code hacks. For perhaps 5-7 years, the bio-informatics sector has run a different model of having many distribution centers based on the infra-structure of the Internet, and has not developed the same sort of commercial models, tending to rely much more on essentially free software (RasMol is an excellent example). Now, I sense that the chemistry sector has the opportunity to move into stage 3 of this evolutionary process, which could be summed up by the description "chemistry objects". Whilst object oriented chemistry programming has been seen in many incarnations, the most recent advent of technologies such as Java and most importantly CORBA (common object request brokering architectures) and its Internet implementation suggests that this time it should succeed. I might add that most of the major chemistry software developers seem to be adopting the principle of chemical objects, although its is by no means clear that any of them will end up defining the SAME objects! For example, there are about 15-20 molecule rendering "applets" written in Java, and yet there is no common object architecture between them at present. Which brings me to what role a "QCPE" might have in this new era. It might have to be a more pro-active one, in maintaining the chemical object namespace to go with CORBA (think of CORBA as an object equivalent of the DNS: domain name servers which we all rely on so much on the Internet). It may also be much less of a "shrink-wrapping" agency and perhaps more of an API (application programming interface) organiser. Our own fledgling effort to start things up in this area is the OMF (http://www.ch.ic.ac.uk/omf/) but others are also travelling down this road. Lets hope we are all heading in more or less the same direction! Henry Rzepa. +44 171 594 5774 (Office) +44 594 5804 (Fax) >From jkl@ccl.net Sun Dec 22 13:52 EST 1996 From: Jan Labanowski Subject: Merry Holidays to all of you To: jkl@ccl.net (Jan Labanowski) Date: Sun, 22 Dec 1996 13:52:16 -0500 My warmest holiday wishes to all of you... Even if for some of you the pine tree is not the symbol of this holiday season (and I am obviously late in some cases...), please accept my best greatings for the coming year and new hopes which it brings... Enjoy... Holidays are not for ever {:-)} but let us keep the hope alive forever, since hope is what makes us do good things... + XXX XXXXX XXXXXXX XXXXXXXXX "BOAS FESTAS" "JOYEUX NOEL" "VESELE VANOCE" "MELE KALIKIMAKA" "NODLAG SONA DHUIT" "BLWYDDYN NEWYDD DDA" "GOD JUL" "BUON ANNO" "FELIZ NATAL" "FELIZ NAVIDAD" "MERRY CHRISTMAS" "KALA CHRISTOUGENA" "VROLIJK KERSTFEEST" "FROHLICHE WEIHNACHTEN" "BUON NATALE-GODT NYTAR" "HUAN YING SHENG TAN CHIEH" "WESOLYCH SWIAT-SRETAN BOZIC" "MOADIM LESIMHA-LINKSMU KALEDU" "HAUSKAA JOULUA-AID SAID MOUBARK" "'N PRETTIG KERSTMIS" "ONNELLISTA UUTTA VUOTTA" "Z ROZHDESTYOM KHRYSTOVYM" "NADOLIG LLAWEN-GOTT NYTTSAR" "FELIC NADAL-GOJAN KRISTNASKON" "S NOVYM GODOM-FELIZ ANO NUEVO" "GLEDILEG JOL-NOELINIZ KUTLU OLSUM" "EEN GELUKKIG NIEUWJAAR-SRETAN BOSIC" "KRIHSTLINDJA GEZUAR-KALA CHRISTOUGENA" "SELAMAT HARI NATAL - LAHNINGU NAJU METU" "SARBATORI FERICITE-BUON ANNO" "ZORIONEKO GABON-HRISTOS SE RODI" "BOLDOG KARACSONNY-VESELE VIANOCE " "MERRY CHRISTMAS - - HAPPY NEW YEAR" "ROOMSAID JOULU PUHI -KUNG HO SHENG TEN" "FELICES PASUAS-EIN GLUCKICHES NEUJAHR" "PRIECIGUS ZIEMAN SVETKUS SARBATORI VESLLE" "BONNE ANNEBLWYDDYN NEWYDD DDADRFELIZ NATAL" XXXXXX XXXXXX XXXXXX Jan Labanowski and staff of CCL jkl@ccl.net From daizadeh@indigo.ucdavis.edu Sun Dec 22 16:11:21 1996 Received: from indigo.ucdavis.edu for daizadeh@indigo.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id PAA17667; Sun, 22 Dec 1996 15:55:01 -0500 (EST) Received: by indigo.ucdavis.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id MAA14190; Sun, 22 Dec 1996 12:59:02 -0800 From: "Iraj Daizadeh" Message-Id: <9612221258.ZM14188@indigo.ucdavis.edu> Date: Sun, 22 Dec 1996 12:58:51 -0800 In-Reply-To: "Todd J. Raeker" "CCL:CCL: Sample OpenGL code for Molecular Display." (Dec 18, 11:00am) References: X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net, raeker@saturn.kent.edu Subject: Re: CCL: Sample OpenGL code for Molecular Display. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Here is a reference to a program written by J.~M. Goodman from the Univ. of Cambridge: Goodman,J.~M. (1996) {\it Journal of Molecular Graphics} {\bf 14} pp.59-61. The program is available at the following URL site (See reference above): http://www.ch.cam.ac.uk/MMRG/eadfrith.html Good Luck. Iraj Daizadeh Department of Chemistry University of California Davis, CA 95616 On Dec 18, 11:00am, Todd J. Raeker wrote: > Subject: CCL:CCL: Sample OpenGL code for Molecular Display. > > > > > Graphics Programmers, > > Does anyone have sample OpenGL code for 3D display of molecules > (stick, ball and stick, or CPK) that they would be willing to share. I > am working on a GUI for some of my programs and would like to include > display of molecules and density surfaces. I can do the coding > myself but it would take some of my very precious time I have little to > spare these days. Thanks for any help. > > Regards. > Todd. > > Dr. Todd J. Raeker Department of Chemistry > Theoretical Chemistry Group Kent State University > raeker@saturn.kent.edu Kent, OH 44242-0001 > http://www.saturn.kent.edu/Raeker > Phone (216)-672-2986 > > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- >-- End of excerpt from Todd J. Raeker