From jkl@ccl.net Tue Apr 2 09:32 EST 1996 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.7.1/950822.1) id JAA05649; Tue, 2 Apr 1996 09:32:31 -0500 (EST) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.7.1/950822.1) id JAA27164; Tue, 2 Apr 1996 09:32:31 -0500 (EST) Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id JAA05376; Tue, 2 Apr 1996 09:32:28 -0500 From: Jan Labanowski Date: Tue, 2 Apr 1996 09:32:28 -0500 Message-Id: <199604021432.JAA05376@krakow.ccl.net> To: chemistry@www.ccl.net Subject: ChemPhysLet ToC via e-mail FREE Cc: jkl@ccl.net Content-Type: text Content-Length: 1177 Status: RO Dear members of the CCL-list, Elsevier Science is pleased to announce a free e-mail alerting service for Chemical Physics Letters (CPLETT). If you would like to receive advance notice of the contents of CPLETT please follow the instructions below. If you have any colleagues who you think may wish to receive this information, please feel free to send this e-mail message on to them. ------------------------------------------------------------------------ The instructions for subscribing to the service are as follows: To subscribe to this service send an e-mail message to chemphys-e@elsevier.nl with the words subscribe cplett-c in the subject line of the message (do not put any other text in the subject line). ------------------------------------------------------------------------- It would be a great help if new subscribers could put their name, e-mail and postal addresses and fax number in the body of the subscribe message. Contact person: James Carne e-mail: j.carne@elsevier.nl fax: +31 20 485 2845 Elsevier Science Chemistry & Chemical Engineering Department P.O. Box 330 1000 AH Amsterdam The Netherlands From mcblimts@leonis.nus.sg Sun Mar 31 21:53 EST 1996 Received: from sable.nus.sg for mcblimts@leonis.nus.sg by www.ccl.net (8.7.1/950822.1) id VAA05464; Sun, 31 Mar 1996 21:52:50 -0500 (EST) Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id KAA19812 for ; Mon, 1 Apr 1996 10:52:34 +0800 Received: from @leonis.nus.sg ([137.132.42.122]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with SMTP id KAA12297; Mon, 1 Apr 1996 10:52:33 +0800 Date: Mon, 1 Apr 1996 10:52:33 +0800 Message-Id: <199604010252.KAA12297@leonis.nus.sg> X-Sender: mcblimts@leonis.nus.sg (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 To: chemistry@www.ccl.net From: Lim Teck Sin Subject: Modelling software evaluation Cc: mcbgane@leonis.nus.sg Content-Type: text/plain; charset="us-ascii" Content-Length: 553 Status: RO Hi, We are currently looking into a number of software for small molecules modelling, QSAR studies, drug design and combinatorial purposes. We have narrowed down our search to just 2 packages from Biosym and Tripos (have we missed other better packages elsewhere?). Presently, we are hoping to contact users who have experiences with both packages. We would appreciate it very much if they could inform us about the strength and weakness of these packages. We will compile a summary of the replies upon request. Thanks! best regards - lim From owner-chemistry@ccl.net Tue Apr 2 17:56 EST 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id RAA14537; Tue, 2 Apr 1996 17:56:20 -0500 (EST) Received: from www.hyper.com for polowin@hyper.hyper.com by bedrock.ccl.net (8.7.1/950822.1) id RAA08757; Tue, 2 Apr 1996 17:56:17 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id RAA00274; Tue, 2 Apr 1996 17:56:27 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:crawford.ra@pg.com id AA20656; Tue, 2 Apr 96 17:56:22 -0500 Date: Tue, 2 Apr 96 17:56:22 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9604022256.AA20656@hyper.hyper.com> To: chemistry@ccl.net, Subject: Re: CCL:Calcium Basis Sets Content-Type: text Content-Length: 1204 Status: R Hi, Ray. > Recently, I began some structural calculations on calcium complexes. > So far, I have only found 3 RHF basis sets which allow me to have Ca as an > atom -- PM3 (parameterized by Spartan), STO-3G, and 3-21G(*). The > calculations which I am doing require a bit more precision than these basis > sets allow, but I cannot find any other basis sets which are parameterized > for Calcium. If anyone can help, it will be greatly appreciated. HyperChem includes Ca parameters for ZINDO/1. Release 4.5, with _ab initio_ calculations, has Ca parameters in basis sets STO-2G and -2G* through STO-6G and -6G*; the references for these basis sets are Hehre, Stewart and Pople, _J. Chem. Phys._ *51*, 2657 (1969); Collins, Schleyer, Binkley, and Pople, _J. Chem. Phys._ *64*, 5142 (1976); and Stewart, _J. Chem. Phys._ *52*, 431 (1970). Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From owner-chemistry@ccl.net Mon Apr 1 15:54 EST 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id PAA24874; Mon, 1 Apr 1996 15:54:14 -0500 (EST) Received: from www.hyper.com for polowin@hyper.hyper.com by bedrock.ccl.net (8.7.1/950822.1) id PAA13372; Mon, 1 Apr 1996 15:54:04 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id QAA01139; Mon, 1 Apr 1996 16:14:06 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@ccl.net id AA16411; Mon, 1 Apr 96 16:14:02 -0500 Date: Mon, 1 Apr 96 16:14:02 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9604012114.AA16411@hyper.hyper.com> To: hyperchem@hyper.com, chemistry@ccl.net Subject: Info request: HyperChem add-ons Cc: scivision@delphi.com, schmitz@docadchem.com Content-Type: text Content-Length: 749 Status: RO We are trying to put together information about software modules which other people have written for use with HyperChem -- DDE-linked applications, Visual Basic utilities, etc. We would like to make this sort of information readily available for distribution to anyone who asks. We would appreciate any information, hints or leads that could be sent to us at 'info@hyper.com'. Thanks very much! Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From owner-chemistry@ccl.net Tue Apr 2 21:29 EST 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id VAA17393; Tue, 2 Apr 1996 21:29:28 -0500 (EST) Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for ramon@ce.ifisicam.unam.mx by bedrock.ccl.net (8.7.1/950822.1) id VAA10643; Tue, 2 Apr 1996 21:29:26 -0500 (EST) Received: by ce.ifisicam.unam.mx (1.38.193.3/16.2) id AA05442; Tue, 2 Apr 96 20:25:55 -0600 Message-Id: <199604030229.VAA10643@bedrock.ccl.net> From: Ramon Garduno Subject: SGI: THANK YOU ALL! To: chemistry@ccl.net (POST MSG's) Date: Tue, 2 Apr 96 20:25:55 CST Mailer: Elm [revision: 70.85] Content-Type: text Content-Length: 2125 Status: R Dear CCLers, I am very grateful to those who answered to my question regarding the installation of software different to that of sgi updates. Special thanks to Omar G. Stradella from sgi.com who provided the key for this to work. I hope that enclosing the main answer will help others who have a cdrom unit in one sgi machine and want to install third party software in another sgi machine that does not have a cdrom unit. 1) Delete line containing "/CDROM" in both /etc/xtab and /etc/fstab in host with cdrom unit. 2) Delete line containing "/CDROM/" in /etc/exports in host with cdrom unit. 3) Insert cdrom with software in host with cdrom unit. 4) Make sure that the CDROM is installed with "df; ls /CDROM". These instructions will let you know if the cdrom unit is recognized. 5) Now, that the CDROM is recognized, add a line with "/CDROM" in /etc/exports 6) Execute "exportfs -a" in host with cdrom unit. DO NOT TRY TO INSTALL THE DCROM WITH MOUNT, this will screw up the procedure!!! 7) In sgi machine without cdrom unit, mount hots:/CDROM into /CDROM via NFS mount manager. 8) Umount /CDROM, and mount /CDROM as root in sgi machine without cdrom. 9) Now "ls /CDROM", and you will be able to see the archives in the cdrom with software. 10) Follow instructions to install software. Cheers, P.S. For those concerned, I have no quarrel with BIOSYM/MSI or SGI Inc., my question was simply technical. -- ____________________________________________________________________________ Dr. Ramon Garduno-Juarez Research Professor in Biophysics INSTITUTO DE FISICA | EMAIL: ramon@ce.ifisicam.unam.mx UNIVERSIDAD NAL. AUTONOMA DE MEXICO | rgard@redvax1.dgsca.unam.mx Laboratorio de Cuernavaca | VOICE: (73)175388 Apdo. Postal 48-3 | (73)111611 62251 Cuernavaca, Morelos | FAX: (73)111603 MEXICO | (73)173077 ___________________________________ EOF _____________________________________ From smb@smb.chem.niu.edu Wed Apr 3 10:36 EST 1996 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.7.1/950822.1) id KAA28809; Wed, 3 Apr 1996 10:36:54 -0500 (EST) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA16228 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net>); Wed, 3 Apr 1996 09:36:55 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net) id AA05884; Wed, 3 Apr 96 07:40:50 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@www.ccl.net) id AA08084; Wed, 3 Apr 96 07:40:49 -0600 Date: Wed, 3 Apr 96 07:40:49 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9604031340.AA08084@smb.chem.niu.edu> To: chemistry@www.ccl.net Subject: WWW developments Content-Type: text Content-Length: 1589 Status: R I will probably get flamed for bringing up this subject as being too far removed from comp chem but here goes.. I have been very impressed with a number of web developments like the Tripos fetch and sketch, and the molecular inventor work of SGI. (If you missed the demo of this at the ACS meeting, make sure to get your SGI rep or an MSI rep to show it to you!). I would like to use the plug-in Chime from MDL, but I'm not a windows user. Anyways, I would like to poll the community towards their attitudes and desires in terms of how they would like to see chemical displays develop on the web. The "old" technology was to provide a compound in one of a variety of formats (pdb, xyz, etc), attach a MIME type, and then allow the user to provide the molecular viewer locally (like Xmol or RasMol). With the development of Netscape 2, we now have the Java option (like "fetch and sketch") and the plug-in option (like chime). These latter options remove the user from selecting the visualization tool. While this has advantages: everyone now views the structure in the identical way, no need for the user to have the appropriate viewer; it also removes the freedom to choose - what if you don't like the Java applet provided? Before we all go and reinvent the wheel, and we have 30 different java applets to rotate a molecule, can we discuss what's the "best" way to provide the data to the general community? Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From ccchai@romance.kaist.ac.kr Tue Apr 2 07:56 EST 1996 Received: from romance.kaist.ac.kr for ccchai@romance.kaist.ac.kr by www.ccl.net (8.7.1/950822.1) id HAA02714; Tue, 2 Apr 1996 07:56:50 -0500 (EST) Received: (from ccchai@localhost) by romance.kaist.ac.kr (8.6.12h2/8.6.9) id VAA27343; Tue, 2 Apr 1996 21:47:34 +0900 From: Chai Chong Chul Message-Id: <199604021247.VAA27343@romance.kaist.ac.kr> Subject: CCL:summary for Optimal Spec for Molecular Modelling To: rvn@genie.terra.co.il Date: Tue, 2 Apr 1996 21:47:34 +0900 (KST) Cc: chemistry@www.ccl.net ========================================================================= Date: Mon, 1 Apr 1996 8:06:00 -0500 From: "Tom.Huff" Subject: SGI Machines We are in the process of obtaining some new workstations at Owens Corning and we are going with the configuration recommended by your SGI representative, that is Mips 10k chips, Solid IMPACT Graphics, 128 MB RAM and 4GB Hard Disk. The R4400 chips are older and slower than the R10000 chips. The standard Spec Integer and Floating Point benchmark tests have just changed so there is not a one to one comparison between the R4400 and R10000 chips. However, based upon my reading about the Spec benchmarks, I expect that the first R10000 chips will be 2 to 3 times faster than the fastest R4400 chips available. I have heard from SGI that they have seen speed ups in that range for some computational chemistry programs that they have run in their testing. The speed increase depends upon the specific type of modeling work that you are doing. We use Cerius 2 from MSI and are concerned about immediate compatibility. I have not yet been able to get a firm response from MSI with regard to compatibility with the IRIX 6.2 operating system which will be on the R10000 chips. I know compatibility testing has been performed. It is SGI's intent to have binary compatibility between IRIX 6.1 (current operating system) and IRIX 6.2 for all major programs. Since computational chemistry is a major market for SGI, I am sure they are doing the best they can to insure compatibility. The worst situation would be to wait for the next release of Cerius 2 which MSI has assured us will definitely be compatible with IRIX 6.2 I hope this helps. Tom Huff tom.huff@owens-corning.com ================================================================== Date: Sun, 31 Mar 1996 09:41:09 -0800 (PST) To: ccchai@romance.kaist.ac.kr Subject: Re: CCL:[Q] Optimal Spec for Molecular Modelling. And they suggested new model with Mips R10k chips, Solid IMPACT GraphicsCards, 128M RAM, and 4G Hard DISK. unless you are using high-end graphics, the solid impact may be overkill - I would ask the providers of your graphics programs. E.g. if most of what you look at is wire frame models of molecules, fast texture mapping (the solid impact feature) is wasted. But, because we have extra money , We are considering to buy another machine, which is Mips R4400 chips, Solid IMPACT GRAPHICS Cards, 128M RAM, and 4G Hard DISK. If you expect to do much scientific calculation (as opposed to mainly graphics), the R4400 is a waste compared to r10000. An r8000 is 1/2 the speed of a C90 processor for molecular mechanics, I expect an r4400/250MHz would be about 1/2 the speed of the r8000, and the r10000 might be as much as twice the r8000. See the benchmarks on http://www.amber.ucsf.edu/amber/ Bill Ross =================================================================== >>> That's All... Have you any other Information ? Good Luck!!! -- ____________________________________________________________________________ ___ ___ | | // A I S T Chong Chul Chai(e-mail:ccchai@muse.kaist.ac.kr) | |-// 1 9 9 5 Department of Chemistry and Center for Molecular Science. | |-\\ Korea Adv. Inst. of Sci. & Tech., Tel: 042-869-2853. | | \\ 373-1, Kusungdong, Yusungku, Taejon, 305-701 Korea. --- --- alcohol in ara,csqueen,kids bbs http://muse.kaist.ac.kr/~ccchai ============================================================================ From gl@coil.mdy.univie.ac.at Thu Apr 4 04:54 EST 1996 Received: from coil.mdy.univie.ac.at for gl@coil.mdy.univie.ac.at by www.ccl.net (8.7.1/950822.1) id EAA10191; Thu, 4 Apr 1996 04:54:04 -0500 (EST) Received: by coil.mdy.univie.ac.at (940816.SGI.8.6.9/930416.SGI.AUTO) id LAA01330; Thu, 4 Apr 1996 11:51:25 +0200 From: "Gerald Loeffler" Message-Id: <9604041151.ZM1328@coil.mdy.univie.ac.at> Date: Thu, 4 Apr 1996 11:51:23 -0600 In-Reply-To: smb@smb.chem.niu.edu (Steven Bachrach) "CCL:WWW developments" (Apr 3, 7:40am) References: <9604031340.AA08084@smb.chem.niu.edu> X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: smb@smb.chem.niu.edu (Steven Bachrach), CHEMISTRY@www.ccl.net Subject: Re: CCL:WWW developments Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Length: 3492 Status: RO Hi! On Apr 3, 7:40am, Steven Bachrach wrote: > Subject: CCL:WWW developments > > I will probably get flamed for bringing up this subject as being too far > removed from comp chem but here goes.. > > I have been very impressed with a number of web developments like the Tripos > fetch and sketch, and the molecular inventor work of SGI. (If you missed the > demo of this at the ACS meeting, make sure to get your SGI rep or an MSI > rep to show it to you!). I would like to use the plug-in Chime from MDL, but > I'm not a windows user. > > Anyways, I would like to poll the community towards their attitudes and > desires in terms of how they would like to see chemical displays develop on > the web. The "old" technology was to provide a compound in one of a variety > of formats (pdb, xyz, etc), attach a MIME type, and then allow the user to > provide the molecular viewer locally (like Xmol or RasMol). With the > development of Netscape 2, we now have the Java option (like "fetch and > sketch") and the plug-in option (like chime). These latter options remove > the user from selecting the visualization tool. While this has advantages: > everyone now views the structure in the identical way, no need for the user > to have the appropriate viewer; it also removes the freedom to choose - what > if you don't like the Java applet provided? > > Before we all go and reinvent the wheel, and we have 30 different java > applets to rotate a molecule, can we discuss what's the "best" way to provide > the data to the general community? > > Steve > >-- End of excerpt from Steven Bachrach Here are my $0.02 on that subject: 1) Without doubt, the Java approach of having a Web-site publish the data _and_ the means (i.e., the applet) to view the data is the most intelligent solution to this whole problem area this far! 2) Nevertheless, I see two problems with that: a) It simply takes too long to download data+Applet every time you want to have a look at the data. b) While the Applet-approach potentially offers the possibility to publish every possible type of data (i.e., perfect freedom to choose on the publishers side) in practice, many pieces of data will still belong to one of the types already available as chemical MIME types. 3) A solution might be, to agree upon and develop _one_ set of Java-classes commonly needed by chemical data viewers: Handling PDB files, displaying and manipulating molecules, ... (in short: the handling and displaying of chemical MIME types.) This set will be useful to every Java-developer working in chemistry. As I understand Java, these classes could be stored locally (just like the classes being part of standard Java are), so that the process of repeatedly downloading them over the network is not necessary. Someone putting a PDB file on his Web-page just has to put a tiny Applet along with the data, that uses these standard chemical Java classes which would already be available on every chemists machine. Someone putting more sophisticated data on his page has to spice up his Applet with non-standard chemical classes, that would have to be downloaded over the net for every access to the data. Gerald -- Gerald Loeffler PhD student in Theoretical Biochemistry EMail: Gerald.Loeffler@mdy.univie.ac.at Phone: +43 1 40480 612 Fax: +43 1 4028525 SMail: University of Vienna Institute for Theoretical Chemistry Theoretical Biochemistry Group Waehringerstrasse 17/Parterre A-1090 Wien, Austria From tim@mdli.com Thu Apr 4 12:17 EST 1996 Received: from one.mind.net for tim@mdli.com by www.ccl.net (8.7.1/950822.1) id MAA06080; Thu, 4 Apr 1996 12:17:48 -0500 (EST) Received: from nec.mentat.org ([206.101.74.4]) by one.mind.net (8.6.12/8.6.10) with SMTP id JAA29775; Thu, 4 Apr 1996 09:16:24 -0800 Message-Id: <2.2.32.19960404171843.00b25af0@mind.net> X-Sender: tim@mind.net X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Date: Thu, 04 Apr 1996 09:18:43 -0800 To: chemistry@www.ccl.net From: Tim Maffett Subject: Re: CCL:WWW developments Cc: smb@smb.chem.niu.edu (Steven Bachrach) Content-Type: text/plain; charset="us-ascii" Content-Length: 2575 Status: RO At 07:40 AM 4/3/96 -0600, Steven Bachrach wrote: > >I will probably get flamed for bringing up this subject as being too far >removed from comp chem but here goes.. > >I have been very impressed with a number of web developments like the Tripos >fetch and sketch, and the molecular inventor work of SGI. (If you missed the >demo of this at the ACS meeting, make sure to get your SGI rep or an MSI >rep to show it to you!). I would like to use the plug-in Chime from MDL, but >I'm not a windows user. Our Chemscape Chime Netscape Plug-In will also be available for SGI IRIX and Macintosh 68k/PPC. We are working with SGI to get the IRIX version available as soon as possible. > >Anyways, I would like to poll the community towards their attitudes and >desires in terms of how they would like to see chemical displays develop on >the web. The "old" technology was to provide a compound in one of a variety >of formats (pdb, xyz, etc), attach a MIME type, and then allow the user to >provide the molecular viewer locally (like Xmol or RasMol). With the >development of Netscape 2, we now have the Java option (like "fetch and >sketch") and the plug-in option (like chime). These latter options remove >the user from selecting the visualization tool. While this has advantages: >everyone now views the structure in the identical way, no need for the user >to have the appropriate viewer; it also removes the freedom to choose - what >if you don't like the Java applet provided? Chime 0.8b provides a 'Save' menu item which allows a user to save the molecule file to his local disk. From there the user can use his molecular viewer of choice to display the molecule. It is not MDL's intention to replace all molecular viewer technology with Chime, we are just trying to make it easy to have *some* way of viewing chemical structures withing a web page. Future versions of Chime will provide export type functionality which will allow the user to save the molecule file locally in various common molecule file formats, e.g., This will allow the user to view an XYZ file within a webpage, but save it locally as a MOLfile in order to read it into a program that only supports MOLfiles. > >Before we all go and reinvent the wheel, and we have 30 different java >applets to rotate a molecule, can we discuss what's the "best" way to provide >the data to the general community? > >Steve > >Steven Bachrach >Department of Chemistry >Northern Illinois University >DeKalb, Il 60115 Phone: (815)753-6863 >smb@smb.chem.niu.edu Fax: (815)753-4802 -tim From tim@mdli.com Thu Apr 4 12:17 EST 1996 Received: from one.mind.net for tim@mdli.com by www.ccl.net (8.7.1/950822.1) id MAA06080; Thu, 4 Apr 1996 12:17:48 -0500 (EST) Received: from nec.mentat.org ([206.101.74.4]) by one.mind.net (8.6.12/8.6.10) with SMTP id JAA29775; Thu, 4 Apr 1996 09:16:24 -0800 Message-Id: <2.2.32.19960404171843.00b25af0@mind.net> X-Sender: tim@mind.net X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Date: Thu, 04 Apr 1996 09:18:43 -0800 To: chemistry@www.ccl.net From: Tim Maffett Subject: Re: CCL:WWW developments Cc: smb@smb.chem.niu.edu (Steven Bachrach) Content-Type: text/plain; charset="us-ascii" Content-Length: 2575 Status: RO At 07:40 AM 4/3/96 -0600, Steven Bachrach wrote: > >I will probably get flamed for bringing up this subject as being too far >removed from comp chem but here goes.. > >I have been very impressed with a number of web developments like the Tripos >fetch and sketch, and the molecular inventor work of SGI. (If you missed the >demo of this at the ACS meeting, make sure to get your SGI rep or an MSI >rep to show it to you!). I would like to use the plug-in Chime from MDL, but >I'm not a windows user. Our Chemscape Chime Netscape Plug-In will also be available for SGI IRIX and Macintosh 68k/PPC. We are working with SGI to get the IRIX version available as soon as possible. > >Anyways, I would like to poll the community towards their attitudes and >desires in terms of how they would like to see chemical displays develop on >the web. The "old" technology was to provide a compound in one of a variety >of formats (pdb, xyz, etc), attach a MIME type, and then allow the user to >provide the molecular viewer locally (like Xmol or RasMol). With the >development of Netscape 2, we now have the Java option (like "fetch and >sketch") and the plug-in option (like chime). These latter options remove >the user from selecting the visualization tool. While this has advantages: >everyone now views the structure in the identical way, no need for the user >to have the appropriate viewer; it also removes the freedom to choose - what >if you don't like the Java applet provided? Chime 0.8b provides a 'Save' menu item which allows a user to save the molecule file to his local disk. From there the user can use his molecular viewer of choice to display the molecule. It is not MDL's intention to replace all molecular viewer technology with Chime, we are just trying to make it easy to have *some* way of viewing chemical structures withing a web page. Future versions of Chime will provide export type functionality which will allow the user to save the molecule file locally in various common molecule file formats, e.g., This will allow the user to view an XYZ file within a webpage, but save it locally as a MOLfile in order to read it into a program that only supports MOLfiles. > >Before we all go and reinvent the wheel, and we have 30 different java >applets to rotate a molecule, can we discuss what's the "best" way to provide >the data to the general community? > >Steve > >Steven Bachrach >Department of Chemistry >Northern Illinois University >DeKalb, Il 60115 Phone: (815)753-6863 >smb@smb.chem.niu.edu Fax: (815)753-4802 -tim From crawford.ra@pg.com Mon Apr 8 08:25 EDT 1996 Received: from oldspice.pg.com for crawford.ra@pg.com by www.ccl.net (8.7.1/950822.1) id IAA22866; Mon, 8 Apr 1996 08:25:16 -0400 (EDT) Received: by oldspice.pg.com (8.6.11/8.6.9) id IAA24391; Mon, 8 Apr 1996 08:18:32 -0400 Received: by smtp400.pg.com via Worldtalk with X400 (3.0.4/1.64) id WT27501.721; Mon, 08 Apr 1996 08:21:36 EDT From: Date: 8 Apr 96 08:13:00 -0400 To: laidig.wd@pg.com, crawford.ra@pg.com, CHEMISTRY@www.ccl.net, laidig@pg.com Subject: Ca2+ calculations.... Message-Id: Howdy-- Recently, I posted a message asking about computational methods for calculating the structures and energetics of calcium complex interactions. First, I must state my sincere gratitude to those of you who responded. >From that posting, I received 15 very useful messages and ONE RIDICULOUS FLAME.... Anyway, here is a summary of the responses: Basis sets: DFT LSDA DN Found in spartan (Wavefuntion)... DFT LSDA DN* Supposibly as good as 6-31G, 6-31G(*) DFT LSDA DN** and 6-31(**), respectively LANL1DZ Gaussian 94 LANL2DZ Gaussian 94 6-6631G J.Am.Chem.Soc. V116, p.3556 -- Dave Garmer (Also, some people sent me basis sets... If you are interested in seeing these, drop me a line...) +++++++++++++++++++++++++++++++++ Books on Topic: S. Huzinaga et al., "Gaussian Basis Sets for Molecular Calculations" Elsevier Press in 1984. Poirier's "Handbook of gaussian basis sets" Elsevier Press +++++++++++++++++++++++++++++++++ Papers on Topic: 1.) Loncharich, Nissen, and Boyd Structural Chemistry Vol 7(1),37-49,1996. 2.) J.Am.Chem.Soc. V116, p.3556. 3.) S. Huzinaga, J. Chem. Phys. 66, 4245 (1977): (14/9)-->[14/9] 4.) L. Gianolio and E. Clementi, Gazz. Chim. Ital. 110, 179 (1980): (9/6)/[3/2] 5.) B. Roos, A. Veillard, G. Vinot, Theoret. Chim. Acta, 20, 1 (1971): (12/6)/[5/2]; (12/6)/[8/4] 6.) Y. Sakai, H. Tatewaki, S. Huzinaga, J. Comput. Chem. 2, 100 (1981): (12/6)/[4/2]; (13/6)/[4/2]; (13/7)/[4/2] 7.) A. J. H. Watchers, J. Chem. Phys. 52, 1033 (1970). 8.) L. Gianolio, R. Pavani, E. Clementi, Gazz. Chim. Ital. 108(5-6), 181 (1978): (14/9)/[8/4]; (14/9)/[6/3] 9.) JPC 100, p601 (1996). 10.) Hehre, Stewart and Pople, J. Chem. Phys. *51*, 2657 (1969). 11.) Collins, Schleyer, Binkley, and Pople, J. Chem. Phys. *64*, 5142 (1976) 12.) Stewart, J. Chem. Phys. *52*, 431 (1970). +++++++++++++++++++++++++++++ Web Pages: http://www.emsl.pnl.gov:2080/forms/basisform.html +++++++++++++++++++++++++++++ Thanks again for all the useful info.... Later, Ray Crawford Research Associate The Procter & Gamble Co. http://w3.one.net/~iguana From mwtcc@chem.iupui.edu Mon Apr 8 12:30 EDT 1996 Received: from indyvax.iupui.edu for mwtcc@chem.iupui.edu by www.ccl.net (8.7.1/950822.1) id MAA28818; Mon, 8 Apr 1996 12:30:32 -0400 (EDT) Received: from kumoto.chem.iupui.edu by INDYVAX.IUPUI.EDU (PMDF V5.0-5 #5862) id <01I3APS8QW7K00A60K@INDYVAX.IUPUI.EDU> for chemistry@www.ccl.net; Mon, 08 Apr 1996 11:30:21 -0500 Received: by kumoto.chem.iupui.edu (940816.SGI.8.6.9/920502.SGI.AUTO) for chemistry@www.ccl.net id LAA21025; Mon, 08 Apr 1996 11:26:54 -0500 From: Date: Mon, 08 Apr 1996 11:26:54 -0500 Subject: 2nd Announcement: 29th MTCC To: chemistry@www.ccl.net Message-id: <199604081626.LAA21025@kumoto.chem.iupui.edu> +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + The DEADLINE is fast approaching. + + Start making plans now to attend this meeting. + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ Second Announcement 29th Midwest Theoretical Chemistry Conference Indiana University-Purdue University Indianapolis Indianapolis, IN May 30-June 1, 1996 This year the 29th Midwest Theoretical Chemistry Conference will be hosted by the Department of Chemistry at IUPUI (Indiana University Purdue University Indianapolis). The conference covers all areas of theoretical chemistry, and contributions are invited from all researchers, including undergraduate students, graduate students, faculty, postdocs, corporate scientists, and government researchers. The meeting traditionally offers a lively collection of posters presentations and short talks and usually has a good cross section of theoretical topics represented. A feature of this year's meeting is extended poster sessions designed to give ample time to hear these presentations and to discuss work colleagues one-on-one. Information and registration materials are in the mail. Additionally, a WWW site at URL http://www.chem.iupui.edu/mwtcc/ has been set up to provide information, registration materials, maps and other conference-related information. If you have not received information by mail within the next month and cannot access the information on the WWW or if you have other, questions concerning this conference please send email to mwtcc@chem.iupui.edu. Please make your plans now to attend this conference and we look forward to seeing you this May. Clifford E. Dykstra, Chair Don Boyd Raima Larter Kenny Lipkowitz David J. Malik Daniel Robertson From epw@ppco.com Mon Apr 8 14:11 EDT 1996 Received: from charon.ppco.com for epw@ppco.com by www.ccl.net (8.7.1/950822.1) id OAA01176; Mon, 8 Apr 1996 14:11:09 -0400 (EDT) Received: by charon.ppco.com id AA10598 (InterLock SMTP Gateway 3.0 for CHEMISTRY-REQUEST@www.ccl.net); Mon, 8 Apr 1996 13:11:04 -0500 Received: by charon.ppco.com (Internal Mail Agent-2); Mon, 8 Apr 1996 13:11:04 -0500 Received: by charon.ppco.com (Internal Mail Agent-1); Mon, 8 Apr 1996 13:11:04 -0500 Message-Id: <01BB254C.2FCC9720@epwpc.ppco.com> From: "Dr. Eric P. Wallis" To: "'CHEMISTRY-REQUEST@www.ccl.net'" Subject: Unsubscribe Date: Mon, 8 Apr 1996 13:06:18 -0700 Mime-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Content-Length: 539 Status: RO Please unsubscribe me from the Computational Chemistry mailing list. Thanks, Eric ------------------------------------------------------------ |Eric P. Wallis, Ph.D. | Phone: (918) 661-7956 | |Research and Development | FAX: (918) 662-1097 | |Phillips Petroleum Company | Work: epw@ppco.com | |Bartlesville, OK 74004 | Home: ewallis@galstar.com | ------------------------------------------------------------ The opinions expressed are those of the author and not of Phillips Petroleum Company. From posting@omnibus.ce.psu.edu Mon Apr 8 10:12 EDT 1996 Received: from mudfence.ce.psu.edu for posting@omnibus.ce.psu.edu by www.ccl.net (8.7.1/950822.1) id KAA25931; Mon, 8 Apr 1996 10:12:42 -0400 (EDT) Received: from omnibus.ce.psu.edu (omnibus.ce.psu.edu [128.118.35.3]) by mudfence.ce.psu.edu (8.6.9/A/UX 3.1) with SMTP id KAA01131; Mon, 8 Apr 1996 10:13:16 -0400 Message-ID: Date: 8 Apr 1996 10:10:57 -0400 From: "posting" Subject: Conference: Resonance Ionization Spectroscopy (RIS-96) To: "CHEMISTRY-REQUEST@www.ccl.net " , CHEMISTRY@www.ccl.net, CQSHARE-Request@UWF.CC.UWF.EDU RIS-96: Resonance Ionization Spectroscopy & Its Applications June 30-July 5, 1996 The Penn State Scanticon Conference Center Hotel State College, Pennsylvania, USA Visit Penn State's RIS 96 conference website: http://www.cde.psu.edu/C&I/RIS96.html a continuing and distance education service of the Eberly College of Science General Information We have received a very positive response from interested delegates from around the world to the First Circular--sent out at the beginning of September, 1995--and the Second Circular--sent out at the beginning of January, 1996. A preliminary conference program has now been drawn up, and we would like to ask you to register for the symposium. Should you wish to participate in the conference, please follow the registration instuctions below. Aproximately 110 papers will be presented at this year's symposium, in both oral and poster format. Shortly, we will be posting the complete conference schedule, including paper titles and authors. Please return to this site often for the latest information about this year's exciting program. We also encourage you to visit the conference organizer's site at http://nimitz1.chem.psu.edu/RIS96.html. Scientific Program Topics for the symposium are as follows: The Theory of Light Matter Interaction Pico and Femtosecond Spectroscopy Atomic Ionization Spectroscopy Molecular Ionization Spectroscopy Analytical and Environmental Applications Ultra-Sensitive Methods Nuclear Applications Surface and Bulk Analysis Chemical Applications Biological and Medical Applications Atomic, Molecular and Ion Sources Laser Sources New Techniques and Exotic Applications. The scientific program will consist of keynote and invited lectures as well as contributed oral and poster presentations. The following keynote speakers have agreed to speak at RIS#220#96. The titles of some of the presentations are tentative and will be confirmed after the classification of abstracts in April 1996: An Ultrafast Look at Cluster Ionization A. Welford Castleman, Jr., USA Laser Techniques for Art Conversion Costas Fotakis, Greece Ultra-Short Pulsed Laser Spectroscopy Gerard Mourou, USA Atom Interferometers and Atomic Coherence David Pritchard, USA Coherent Control of Chemical Processing Using Lasers Moshe Shapiro, Israel Quantum Optics of Single Atoms Herbert Walther, Germany Awards Two awards mentioned in the First Circular will be given at the conference. The RIS Research Award for a Graduate Student will be awarded to the graduate student judged to have performed the best research work in RIS presented at RIS#220#96. Students must be nominated by their professor and the work must be presented at RIS#220#96. The RIS Poster Award will be awarded to the researcher or group of researchers presenting the most outstanding RIS research and development work in a poster session at RIS#220#96. Posters will be judged during the conference. The deadline for nominations is June 1, 1996. Further details are available on request. For More Information To receive a brochure with registration materials, nationwide, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo1@cde.psu.edu--Please be sure to reference RIS-96 in all correspondence. About program content: Sabrina Glasgow, Conference Secretary Department of Chemistry The Pennsylvania State University 184 Materials Research Building University Park PA 16802-7003 Phone: (814) 865-0200 Fax: (814) 863-0618 Internet: scg4@psuvm.psu.edu URL: http://nimitz1.chem.psu.edu/RIS96.html About conference attendance: Judy Hall, Conference Planner The Pennsylvania State University 225 Penn State Scanticon University Park PA 16802-7002 Phone: (814) 863-5130 Fax: (814) 863-5190 Internet: ConferenceInfo1@cde.psu.edu