From Veronique.deguelle@fundp.ac.be Wed Sep 6 05:29:34 1995 Received: from hermes.fundp.ac.be for Veronique.deguelle@fundp.ac.be by www.ccl.net (8.6.10/950822.1) id FAA16873; Wed, 6 Sep 1995 05:19:29 -0400 Received: by hermes.fundp.ac.be; id AA22455; Wed, 6 Sep 1995 11:28:38 +0200 Received: from messiaen.scf.fundp.ac.be by hermes.fundp.ac.be; id AA22455; Wed, 6 Sep 1995 11:28:38 +0200 Received: from pci-mac3.scf.fundp.ac.be by messiaen.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA33420; Wed, 6 Sep 1995 11:17:23 +0200 Date: Wed, 6 Sep 1995 11:17:23 +0200 Message-Id: <9509060917.AA33420@messiaen.scf.fundp.ac.be> X-Sender: deguelle@telemann.scf.fundp.ac.be Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: Veronique.deguelle@fundp.ac.be (Veronique DEGUELLE) Subject: PCFF (urgent) Dear netters, I would like to receive any information about the force field PCFF (BIOSYM Technologies). WHY this force field is especially adapted to polymers? To WHICH polymers? Is it a force field of Class I or II? Thanks a lot in advance for all information Veronique Deguelle *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Veronique Deguelle Laboratoire de Physico-Chimie Informatique Facultes Universitaires Notre-Dame de la Paix Rue de Bruxelles, 61 B-5000 Namur, Belgium Tel: (32)-81-72 45 58 FAX: (32)-81-72 45 30 e-mail: deguelle@scf.fundp.ac.be *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Veronique Deguelle Laboratoire de Physico-Chimie Informatique Facultes Universitaires Notre-Dame de la Paix Rue de Bruxelles, 61 B-5000 Namur, Belgium Tel: (32)-81-72 45 58 FAX: (32)-81-72 45 30 e-mail: deguelle@scf.fundp.ac.be *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* From ferenc@rchsg8.chemie.uni-regensburg.de Wed Sep 6 05:43:35 1995 Received: from comsun.rz.uni-regensburg.de for ferenc@rchsg8.chemie.uni-regensburg.de by www.ccl.net (8.6.10/950822.1) id FAA16863; Wed, 6 Sep 1995 05:18:47 -0400 Received: from rchsg8.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA17826 (5.65c/IDA-1.4.4 for ); Wed, 6 Sep 1995 11:18:06 +0200 Received: by rchsg8.chemie.uni-regensburg.de (931110.SGI/URRZ-Sub-1.5-irix) (for CHEMISTRY@www.ccl.net) id AA02941; Wed, 6 Sep 95 11:16:15 +0200 Date: Wed, 6 Sep 95 11:16:15 +0200 From: Ferenc.Molnar@chemie.uni-regensburg.de (Ferenc Molnar) Message-Id: <9509060916.AA02941@rchsg8.chemie.uni-regensburg.de> To: CHEMISTRY@www.ccl.net Subject: java Dear Netters: David States writes: > Sun has been promoting a new programming language, java, as a tool > for creating portable applications on internet. Instead of constantly > going back to the host for additional information (a response to a mouse > click, for example), the applet executes on the local client. It is really worth to read it again: "... the applet executes(!) on the local client." My opinion is, that this is a major security breach! If you execute unknown applications on your computer, you could as well announce your password in public. Modifying your ".rhosts" file for example would not take too much effort! On the other hand you open gates for all kinds of viruses, trojan horses and so on! The question is, if the concept of java can be changed to be more secure? Best regards, 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 hinsenk@ERE.UMontreal.CA Wed Sep 6 10:13:39 1995 Received: from condor.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id KAA20712; Wed, 6 Sep 1995 10:08:23 -0400 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by condor.CC.UMontreal.CA with ESMTP id KAA21709 (8.6.11/IDA-1.6); Wed, 6 Sep 1995 10:06:24 -0400 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id KAA18290; Wed, 6 Sep 1995 10:06:22 -0400 Received: by cyclone.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id KAA07613; Wed, 6 Sep 1995 10:06:21 -0400 Date: Wed, 6 Sep 1995 10:06:21 -0400 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <199509061406.KAA07613@cyclone.ERE.UMontreal.CA> To: states@rucola.WUStL.EDU CC: chemistry@www.ccl.net In-reply-to: <9509051001.ZM29123@rucola.wustl.edu> (states@rucola.WUStL.EDU) Subject: Re: CCL:Java chemistry applets? Sun has been promoting a new programming language, java, as a tool for creating portable applications on internet. Instead of constantly going back to the host for additional information (a response to a mouse click, for example), the applet executes on the local client. And others have had similar ideas, as always... There is a beta test version of a new Web browser called Grail, which uses Python as its programming language for such applets. Look at http://monty.cnri.reston.va.us/grail/ for details. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. A | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From jkl@ccl.net Wed Sep 6 10:28:39 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA20895; Wed, 6 Sep 1995 10:14:50 -0400 Received: from sangam.ncst.ernet.in for gadre@unipune.ernet.in by bedrock.ccl.net (8.6.10/950822.1) id KAA25797; Wed, 6 Sep 1995 10:14:39 -0400 Received: from unipune.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id TAA01326 for CHEMISTRY@ccl.net; Wed, 6 Sep 1995 19:45:13 +0530 Received: from unipune.UUCP by iucaa (4.1/SMI-4.1) id AA19841; Wed, 6 Sep 95 18:48:39+050 Received: by unipune.unipune.ernet.in (5.0/SMI-SVR4) id AA06410; Wed, 6 Sep 1995 18:32:19 +0500 Date: Wed, 6 Sep 1995 18:32:19 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9509062332.AA06410@unipune.unipune.ernet.in> To: CHEMISTRY@ccl.net Subject: Tail groups of ionic micellar molecules. Cc: gadre@unipune.ernet.in Content-Length: 329 Dear Colleagues : I am enclosing herewith the abstract of a recent work we have done regarding ionic micellar molecules. The results are quite surprising. Please send us your comments and criticisms, if any. Thanks..Shridhar Gadre gadre@unipune.ernet.in and also at gadre@parcom.ernet.in. Abstract follows in a separeate file. From jkl@ccl.net Wed Sep 6 10:29:51 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA20890; Wed, 6 Sep 1995 10:14:40 -0400 Received: from sangam.ncst.ernet.in for gadre@unipune.ernet.in by bedrock.ccl.net (8.6.10/950822.1) id KAA25792; Wed, 6 Sep 1995 10:14:19 -0400 Received: from unipune.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id TAA01228 for CHEMISTRY@ccl.net; Wed, 6 Sep 1995 19:44:56 +0530 Received: from unipune.UUCP by iucaa (4.1/SMI-4.1) id AA19919; Wed, 6 Sep 95 18:49:49+050 Received: by unipune.unipune.ernet.in (5.0/SMI-SVR4) id AA06457; Wed, 6 Sep 1995 18:38:20 +0500 Date: Wed, 6 Sep 1995 18:38:20 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9509062338.AA06457@unipune.unipune.ernet.in> To: CHEMISTRY@ccl.net Subject: Micelles Cc: gadre@unipune.ernet.in Content-Length: 615 ABSTRACT A comparison of Molecular Electrostatic Potentials (MESP) for micellar ionic molecules and the respective hydrocarbos is presented with the examples of dodecylcarboxylate and decylsulphate (with respective hydrocarbons). It is observed thst the MESP at the hydrocarbon ends of these micellar molecules is almost ten times more negative than that for the corresponding hydrocarbons. In other words, for these systems, the charge of the polar head group percolates through the molecule upto the hydrocarbon tail. In view of this, caution is warranted in the use of charge models for simulating such systems. From hinsenk@ERE.UMontreal.CA Wed Sep 6 10:30:36 1995 Received: from condor.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id KAA20872; Wed, 6 Sep 1995 10:14:00 -0400 Received: from eole.ERE.UMontreal.CA (eole.ERE.UMontreal.CA [132.204.10.20]) by condor.CC.UMontreal.CA with ESMTP id KAA21885 (8.6.11/IDA-1.6); Wed, 6 Sep 1995 10:10:32 -0400 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id KAA19550; Wed, 6 Sep 1995 10:10:30 -0400 Received: by cyclone.ERE.UMontreal.CA (950221.405.SGI.8.6.10/5.17) id KAA07652; Wed, 6 Sep 1995 10:10:29 -0400 Date: Wed, 6 Sep 1995 10:10:29 -0400 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <199509061410.KAA07652@cyclone.ERE.UMontreal.CA> To: Ferenc.Molnar@chemie.uni-regensburg.de CC: CHEMISTRY@www.ccl.net In-reply-to: <9509060916.AA02941@rchsg8.chemie.uni-regensburg.de> (Ferenc.Molnar@chemie.uni-regensburg.de) Subject: Re: CCL:java It is really worth to read it again: "... the applet executes(!) on the local client." My opinion is, that this is a major security breach! If you execute unknown applications on your computer, you could as well announce your password in public. All programming languages for "remote execution" that I am aware of include security features to prevent misuse. For example, file access is very restricted. This is possible because all these languages are interpreted. In principle this is safe, but of course there may be bugs in the implementations, and clever crackers will soon find them. But then this is nothing new; there have been similar problems with networking software. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. A | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From SIEW@vms.huji.ac.il Wed Sep 6 11:58:41 1995 Received: from VMS.HUJI.AC.IL for SIEW@vms.huji.ac.il by www.ccl.net (8.6.10/950822.1) id LAA23652; Wed, 6 Sep 1995 11:56:54 -0400 Received: by HUJIVMS (HUyMail-V7b); Wed, 06 Sep 95 17:57:05 +0200 Received: by HUJIVMS (HUyMail-V7b); Wed, 06 Sep 95 17:39:12 +0200 Date: Wed, 6 Sep 95 17:39 +0200 Message-id: <06090095173908@HUJIVMS> From: To: chemistry@www.ccl.net MIME-version: 1.0 Content-type: Text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Side-chain conformation data bank Dear CCLers, I am looking for a bank of side chain conformations. Can anyone help me with that? Thank-you very much, Naomi Siew siew@vms.huji.ac.il From brian@bert.chem.wsu.edu Wed Sep 6 12:13:41 1995 Received: from cheetah.it.wsu.edu for brian@bert.chem.wsu.edu by www.ccl.net (8.6.10/950822.1) id LAA23665; Wed, 6 Sep 1995 11:57:56 -0400 Received: from bert.chem.wsu.edu (bert.chem.wsu.edu [134.121.43.22]) by cheetah.it.wsu.edu (8.6.12/WSUit-1.1) with SMTP id IAA23573 for ; Wed, 6 Sep 1995 08:57:55 -0700 Received: by bert.chem.wsu.edu (AIX 3.2/UCB 5.64/4.03) id AA15674; Wed, 6 Sep 1995 08:58:00 -0700 From: brian@bert.chem.wsu.edu (Brian W. Beck) Message-Id: <9509061558.AA15674@bert.chem.wsu.edu> Subject: Re: CCL:Java chemistry applets? To: h.rzepa@ic.ac.uk (Rzepa, Henry) Date: Wed, 6 Sep 1995 08:56:42 -0800 (PDT) In-Reply-To: from "Rzepa, Henry" at Sep 5, 95 10:19:08 pm X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1788 Sender: brian@bert.chem.wsu.edu Rzepa, Henry wrote: : : Another consideration will be to establish standards. What we do not : need is many and perhaps competing applets for say visualising molecules, : or their orbitals etc etc. Thus there must be around 20-50 molecular : viewers of various sorts out there as stand alone applications, and : heaven forbid we get similar proliferation of Java applets. : : Dr Henry Rzepa, Department Chemistry, Imperial College, London, SW7 2AY. Not necessarily. The impression I got was that this type of approach, whether run on the server or the client (as for applets) is to display specific types of information or display the information in a particular fashion. Whether the user ends up rotating cytochrome c on the "cytochrom page" with program1 but rotates napthalene on the "napthalene page" with program2 shouldn't make any differences as long the information the page authors wish to get across is evident. There will certainly be a desire to not re-invent the wheel (as evidenced by this mailing list), thus many authors will probably try to use others' algorithms. Fresh approaches often bring in new ideas, however. -Brian -- ============================================================================= | .---------.| Brian W. Beck | E-mail Addresses: | |/\ | ||--------------------| brian@bert.chem.wsu.edu | || \\ WSU || Biochem/Biophysics | brian_beck@wsu.edu | |\ - *|| WSU , 206 Fulmer | URL http://elmo.chem.wsu.edu/~brian | | | || Pullman, WA | VOICE (509) 335-4083 | | \___________|| 99164-4660 | FAX (509) 335-9688 | ============================================================================= From jkl@ccl.net Wed Sep 6 12:28:41 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA23852; Wed, 6 Sep 1995 12:08:34 -0400 Received: from maily2.prodigy.com for GMFL76A@mail.prodigy.com by bedrock.ccl.net (8.6.10/950822.1) id MAA27254; Wed, 6 Sep 1995 12:08:32 -0400 Received: from mail.prodigy.com (mail [199.4.137.13]) by maily2.prodigy.com (8.6.10/8.6.9) with SMTP id LAA25559 for ; Wed, 6 Sep 1995 11:30:05 -0400 Date: Wed, 06 Sep 1995 11:39:16 EDT From: GMFL76A@prodigy.com (DR ARUP K GHOSE) X-Mailer: PRODIGY Services Company Internet mailer [PIM 3.2-342.56] Message-Id: <013.00883132.GMFL76A@prodigy.com> To: chemistry@ccl.net Subject: Galaxy-2.0 Announcement AM Technologies Inc. announces the release of the program Galaxy Version 2.0: A general purpose molecular modeling and drug design package for Silicon Graphics and IBM workstations. The important features of this package include: 1. State of the art X-windows motif based menu panels. 2. Elegant 2D and 3D molecule builders. 3. An innovative 2D -> 3D converter to generate a low energy conformation; excellent for database conversion. . 4. Local or global physicochemical property calculations for organic molecules at the touch of a button (logP, molar refractivity, molecular polarizability, electron affinity, ionization potential, 13 such properties). 5. An elaborate molecular mechanics with cutting edge conformational analysis tools to handle even a relatively large organic molecule. It successfully combined the MM2 and AMBER forced fields to serve both small and macromolecules. 6. A novel 3D-QSAR methodology having many advantages over other commercially available methods. 7. An automated conventional QSAR for databases. 9. Its innovative 3D-structure/property database technology is perfect for combinatorial library analysis. The search functionalities include substructure, 3D-pharmacophore, title, property and many more. An easy analysis of hits by prioritizing them using various functions of physicochemical properties to get similar or diverse compounds of interest. 10. Interfaces to various MO programs. 11. Molecular Dynamics for macromolecules in various organic solvents. 12. Fully automated Free Energy Perturbation method for computing free energy differences. 13. Combined quantum and molecular mechanical methods for a better understanding of the ligand-macromolecule interaction. 14. An open user interface for an easy integration of external programs. Coming soon, an automated 3D-QSAR for 3D-databases; an automated combinatorial library builder. For more information contact: AM Technologies Inc., 210-677-8200/610-648-3854; e-mail GMFL76A@PRODIGY.COM From states@rucola.wustl.edu Wed Sep 6 13:43:42 1995 Received: from wugate.wustl.edu for states@rucola.wustl.edu by www.ccl.net (8.6.10/950822.1) id NAA25878; Wed, 6 Sep 1995 13:39:07 -0400 Received: from rucola (rucola.wustl.edu [128.252.122.177]) by wugate.wustl.edu (8.6.12/8.6.11) with ESMTP id MAA04146; Wed, 6 Sep 1995 12:39:05 -0500 Received: by rucola (950215.SGI.8.6.10/930416.SGI) id MAA00741; Wed, 6 Sep 1995 12:38:58 -0500 From: states@rucola.WUStL.EDU (David J. States) Message-Id: <9509061238.ZM739@rucola.wustl.edu> Date: Wed, 6 Sep 1995 12:38:56 -0500 In-Reply-To: Ferenc.Molnar@chemie.uni-regensburg.de (Ferenc Molnar) "CCL:java" (Sep 6, 11:16am) References: <9509060916.AA02941@rchsg8.chemie.uni-regensburg.de> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: Ferenc.Molnar@chemie.uni-regensburg.de (Ferenc Molnar), chemistry@www.ccl.net Subject: Re: CCL:java Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Sep 6, 11:16am, Ferenc Molnar wrote: > Subject: CCL:java > It is really worth to read it again: "... the applet executes(!) on > the local client." > My opinion is, that this is a major security breach! > If you execute unknown applications on your computer, you could > as well announce your password in public. ... On the otherhand, this is something we all do routinely everytime we download a PostScript graphic or document. And make no mistake about it, PostScript is full programming language capable complex behavior and unpredictable interactions with the host. At least with java and safe-Tcl, someone thought about security issues while designing the language. I agree wholeheartedly with the sentiments expressed regarding the need for standards, but lets not confuse data communication issues with programming implementation issues. A java applet, a Tcl/Tk app, and a C program can all communicate with each other just fine if they agree on data representation. And the fact that you and I are both working in XXX programming language, is no guarantee that our applications will ever be able to share data. David -- David J. States Institute for Biomedical Computing / Washington University in St. Louis From jkl@ccl.net Wed Sep 6 13:46:38 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA25888; Wed, 6 Sep 1995 13:39:38 -0400 Received: from che.udel.edu for kotelyan@che.udel.edu by bedrock.ccl.net (8.6.10/950822.1) id NAA28276; Wed, 6 Sep 1995 13:39:35 -0400 Received: by che.udel.edu (AIX 3.2/UCB 5.64/4.03) id AA38843; Wed, 6 Sep 1995 13:39:01 -0400 Date: Wed, 6 Sep 1995 13:38:02 +22305241 (EDT) From: Mike Kotelyanski Subject: Re: CCL:Micelles To: Faculty Cc: CHEMISTRY@ccl.net, gadre@unipune.ernet.in In-Reply-To: <9509062338.AA06457@unipune.unipune.ernet.in> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Are these results published anywhere? Would be interesting to see more details Michael Kotelyanskii PhD Department of Chemical Engineering University of Delaware kotelyan@che.udel.edu Newark DE 19716 On Wed, 6 Sep 1995, Faculty wrote: > ABSTRACT > A comparison of Molecular Electrostatic Potentials (MESP) for micellar ionic > molecules and the respective hydrocarbos is presented with the examples of > dodecylcarboxylate and decylsulphate (with respective hydrocarbons). It is > observed thst the MESP at the hydrocarbon ends of these micellar molecules is > almost ten times more negative than that for the corresponding hydrocarbons. > In other words, for these systems, the charge of the polar head group percolates > through the molecule upto the hydrocarbon tail. In view of this, caution is warranted in the use of charge models for simulating such systems. > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: jkl@ccl.net > -- Original Sender From: Address: gadre@unipune.ernet.in > 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 > From MAILER-DAEMON@www.ccl.net Wed Sep 6 13:47:28 1995 Received: from schiele for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.6.10/950822.1) id NAA25900; Wed, 6 Sep 1995 13:41:01 -0400 Received: by schiele (950215.SGI.8.6.10/940406.SGI.AUTO) for chemistry@www.ccl.net id TAA01279; Wed, 6 Sep 1995 19:40:26 +0200 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9509061940.ZM1277@schiele> Date: Wed, 6 Sep 1995 19:40:18 -0600 Reply-To: wdi@eros.ccc.uni-erlangen.de X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.1 6apr95 MediaMail) To: chemistry@www.ccl.net Subject: CCL:Java chemistry applets? Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit On Sep 6, 10:06, Hinsen Konrad wrote: > Subject: CCL:Java chemistry applets? > > Sun has been promoting a new programming language, java, as a tool > for creating portable applications on internet. Instead of constantly > going back to the host for additional information (a response to a mouse > click, for example), the applet executes on the local client. > > And others have had similar ideas, as always... There is a beta test > version of a new Web browser called Grail, which uses Python as its > programming language for such applets. Look at > http://monty.cnri.reston.va.us/grail/ > for details. > >-- End of excerpt from Hinsen Konrad Not enough. There is also CandleWeb (using a language pronounced 'awe' and written Å (A with circle on top, in case your mail reader cannot display ISO-characters) http://www.oslonett.no/~candle/ and a recently announced new tcl/tk-based WWW browser (not tkWWW, but I lost the reference) which uses "secure tcl", a controlled execution environment for tcl and tk to execute applet code, and I use (not yet secure) tcl/tk for my apps ... http://schiele.organik.uni-erlangen/cactvs/scripts.html -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- The three proven methods for ultimate success and fame: 1) Nakanu nara koroshite shimae hototogisu 2) Nakanu nara nakasete miseyou hototogisu 3) Nakanu nara naku made matou hototogisu From jkl@ccl.net Wed Sep 6 14:28:43 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id OAA27174; Wed, 6 Sep 1995 14:26:51 -0400 Received: from sumter.awod.com for netsci@awod.com by bedrock.ccl.net (8.6.10/950822.1) id OAA28770; Wed, 6 Sep 1995 14:26:49 -0400 Received: from [198.81.225.158] (ppp149.awod.com [198.81.225.158]) by sumter.awod.com (8.6.11/8.6.9) with SMTP id OAA07807; Wed, 6 Sep 1995 14:24:22 -0400 X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 6 Sep 1995 14:41:37 +0000 To: chemistry@ccl.net From: netsci@awod.com (Network Science) Subject: September issue of Network Science Cc: netsci@awod.com The September issue of NetSci is on-line at: http://www.awod.com/netsci This issue looks at 3D databases from the perspective of both end users and vendors. Feature articles include contributions from Osman Gunar and Doug Henry (MDL), Dave Weininger (Daylight), Beth Lunney (Parke Davis), Paul Charifson, Andrew Leach and Andrew Rusinko (Glaxo Wellcome), Keith Davies and Roger Upton (Chemical Design Ltd), John Van Drie (Upjohn) and Dwight Lillie (independent consultant). NetSci has agreed to be a mirror site for downloading ISIS/Draw for personal use (see Software section). NetSci is actively soliciting contributions for the following sections: software, industry news, people on the move, meetings and new product announcements as well as articles for future issues. For anyone unable to access the WWW, an e-mail version (text only) is available. Send requests to netsci@awod.com. From jkl@ccl.net Wed Sep 6 15:58:44 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id PAA00103; Wed, 6 Sep 1995 15:56:13 -0400 Received: from swan.wcc.wesleyan.edu for ravishan@swan.wcc.wesleyan.edu by bedrock.ccl.net (8.6.10/950822.1) id PAA29886; Wed, 6 Sep 1995 15:56:10 -0400 Received: by swan.wcc.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA18493; Wed, 6 Sep 1995 16:02:26 -0400 Date: Wed, 6 Sep 1995 16:02:26 -0400 Message-Id: <9509062002.AA18493@swan.wcc.wesleyan.edu> From: "G. Ravishanker" To: chemistry@ccl.net Subject: Life Science Computing Coordinator position at Wesleyan Here is the job advertisement for a regional computing coordinator position. If you are interested, please reply to the address provided and not to me. Thanks. Ravi **************************************************************************** * Ganesan Ravishanker Ph: (203) 685-2104 * * Coordinator of Scientific Computing, Fax:(203) 685-2211 * * Adjunct Associate Professor(Dept. of Chem.) * * Wesleyan University e-mail:ravishan@swan.wcc.wesleyan.edu * * Middletown, CT 06459. * **************************************************************************** LIFE SCIENCE COMPUTING COORDINATOR Provide information technology support for the faculty, staff, and students in the Departments of Biology, Chemistry, and Molecular Biology and Biochemistry, and the Molecular Biophysics Program. Reporting to Information Technology Services, and working with a faculty advisory committee, provide personal computer instruction; manage Novell network client resources; program; solve hardware and software problems; participate in software and data acquisition; evaluate and install software; manage budgets; and participate in long range planning. Also work with a team of coordinators supporting other disciplines to develop a common campus technology environment. Bachelor's degree, relevant experience, and a detailed understanding of Macintosh and PC/Windows operating systems and applications, including word-processing, spreadsheet, and database required. Experience with Life Science applications such as molecular modeling, sequence analysis, and Mathematica desirable. Advanced degree in a computer-related field preferred. Please send letter of interest and resume to: Wesleyan University, Life Science Computing Coordinator Search, Human Resources, 70 Wyllys Avenue, Middletown, Connecticut 06459-0418. An Equal Opportunity and Affirmative Action Employer, M/F/D/V. From jkl@ccl.net Wed Sep 6 21:58:48 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id VAA05075; Wed, 6 Sep 1995 21:57:37 -0400 Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.6.10/950822.1) id VAA02317; Wed, 6 Sep 1995 21:57:34 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.10/920428.1525) id VAA02724; Wed, 6 Sep 1995 21:57:33 -0400 Date: Wed, 6 Sep 1995 21:57:33 -0400 Message-Id: <199509070157.VAA02724@krakow.ccl.net> To: chemistry@ccl.net Subject: List abusers and abusees Cc: jkl@ccl.net Dear Netters, We had a series of commercial advertisments on the list. There was also a job announcement. As stated in the help file for CCL, the SHORT COMMERCIAL ADs are allowed (up to 24 lines), longer ads may be deposited in the CCL archives. The job ads are handled off line. PLEASE, read the help file for the CCL list before posting: http://www.ccl.net/ccl/help.html or send a message: help chemistry to MAILSERV@www.ccl.net I am not that happy to have 140 addresses on the "reject" file. Jan Labanowski The Big Stepbrother jkl@ccl.net From Matthew.Harbowy@tjlus.sprint.com Wed Sep 6 22:28:49 1995 Received: from merit-mx1.telemail.net for Matthew.Harbowy@tjlus.sprint.com by www.ccl.net (8.6.10/950822.1) id WAA05393; Wed, 6 Sep 1995 22:25:55 -0400 From: X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Wed, 6 Sep 1995 17:16:00 -0400 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Wed, 6 Sep 1995 17:16:00 -0400 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Wed, 6 Sep 1995 17:16:00 -0400 X400-Received: by /PRMD=LANGATE/ADMD=TELEMAIL/C=GB/; Relayed; Wed, 6 Sep 1995 17:16:00 -0400 Date: Wed, 6 Sep 1995 17:16:00 -0400 X400-Originator: Matthew.Harbowy@tjlus.sprint.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/;Wed Sep 6 17:16:19 199501] X400-Content-Type: P2-1984 (2) Content-Identifier: CCL:Finding conf Message-ID: <"Wed Sep 6 17:16:19 199501*/G=Matthew/S=Harbowy/OU=2812NJLP/O=TMUS.TJL/PRMD=LANGATE/ADMD=TELEMAIL/C=GB/"@MHS> To: chemistry@www.ccl.net Subject: CCL:Finding conformations analytically MIME-version: 1.0 Content-type: multipart/mixed; boundary="1pruzrO1hlZgcDzd8Ud2vqeQdoD9GuYh" --1pruzrO1hlZgcDzd8Ud2vqeQdoD9GuYh Content-type: text/plain; charset="us-ascii" ---------------------------- Forwarded with Changes --------------------------- From: chemistry-request@www.ccl.net at INTERNET Date: 9/1/95 8:37AM *To: CHEMISTRY@www.ccl.net at INTERNET cc: Matthew Harbowy at 2812NJLP Subject: CCL:Finding conformations analytically ------------------------------------------------------------------------------- --1pruzrO1hlZgcDzd8Ud2vqeQdoD9GuYh Content-type: text/plain; charset="us-ascii" RFC-822-Headers: Organization: Lab. of Org.Synth., MSU X-Mailer: dMail [Demos Mail for DOS v1.23] Lines: 25 Errors-To: ccl@www.ccl.net Precedence: bulk --1pruzrO1hlZgcDzd8Ud2vqeQdoD9GuYh Content-type: text/plain; charset="us-ascii" I believe Harold Scheraga's group has been working for some time on a analytical method, done by systematically smoothing the PES in steps until there is one minimum, then back-propagating the smoothing until the global minimum is reached. It seemed like a good idea at the time I saw it, but I never followed it. matt ______________________________ Forward Header __________________________________ Subject: CCL:Finding conformations analytically Author: chemistry-request@www.ccl.net at INTERNET Date: 09/01/95 8:37 AM Dear CCL'ers, Although some sort of systematic or random search for a complete set of all conformations corresponding to local minima is usually applied, an analytical solution (i.e., by algebraic means, without numerical optimization) of this problem (at least for some general- purpose force fields) seems to exist [see, for example, A.D. Kuntsevich, P.E. Kuznetsov, Iu.N. Liulin, A.A. Scherbakov, "Analytical solution for the problem of stable conformations", Dokl. Akad. Nauk. SSSR, 1990, v.309, N 5, pp. 1131-1136 (in Russian)]. Has anybody used analytical methods for exhaustively searching conformational space in practice? Are there other theoretical works in this direction? Thanks, Igor Baskin -- ------------------------------------------------------------------ Igor I. Baskin, Ph.D. | Tel: 7-095-939-3557 Department of Chemistry | 7-095-451-6997 (home) Moscow State University | Fax: 7-095-939-0290 Moscow 119899, Russia | E-mail: baskin@qsar.chem.msu.su -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: qsar!qsar.chem.msu.su!baskin@gamma.srcc.ms u.su -- Original Sender From: Address: baskin@qsar.chem.msu.su 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 --1pruzrO1hlZgcDzd8Ud2vqeQdoD9GuYh--