From chemistry-request@server.ccl.net Tue May 4 04:51:47 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA17515 for ; Tue, 4 May 1999 04:51:47 -0400 Received: from fsuj20.rz.uni-jena.de (fsuj20.rz.uni-jena.de [141.35.1.18]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA08180 Tue, 4 May 1999 04:47:01 -0400 (EDT) Received: from pc04.chemie.uni-jena.de (pc04.chemie.uni-jena.de [141.35.29.60]) by fsuj20.rz.uni-jena.de (8.9.1a/8.9.1) with SMTP id KAA20269 for ; Tue, 4 May 1999 10:46:32 +0200 (MET DST) Received: from pc03.chemie.uni-jena.de by pc04.chemie.uni-jena.de (5.65v3.2/1.1.10.5/28Jan98-0152PM) id AA27008; Tue, 4 May 1999 10:46:32 +0200 Sender: goeller@pc04.chemie.uni-jena.de Message-Id: <372EB3E7.1CFB@pc04.chemie.uni-jena.de> Date: Tue, 04 May 1999 10:46:31 +0200 From: Andreas Goeller X-Mailer: Mozilla 3.04Gold (X11; I; OSF1 V4.0 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: mopac6/NT Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, does anybody have a free MOPAC6 version, which 1) run on Intel/WinNT 2) does optimization AND force (mopac 6/NBO does not) 3) writes graph-files (I get fileio-errors) and perhaps also 4) CIS and CISD (not only CI) 5) NBO analysis 6) ESP 7) FF hyperpolarizabilities Points 1-3 should at least be fulfilled. The only version I got which writes graph-files run on Win95. I need the program for a student course and would be glad for any hints. -- Andreas Goeller --------------------------------------------------------------- Dr. Andreas Goeller Institut fuer Physikalische Chemie Friedrich-Schiller-Universitaet Lessingstr. 10 phone: +49(0)-3641-948352 D-07743 Jena fax: +49(0)-3641-948302 (secretary) Germany email: goeller@pc04.chemie.uni-jena.de http://www.uni-jena.de/chemie/photo/goeller/goeller.html --------------------------------------------------------------- Dr. Andreas Goeller ehemals Computer Chemie Centrum email: goeller@organik.uni-erlangen.de http://www.organik.uni-erlangen.de/clark/goeller/goeller.html --------------------------------------------------------------- From chemistry-request@server.ccl.net Tue May 4 05:21:44 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA17784 for ; Tue, 4 May 1999 05:21:44 -0400 Received: from hera.math.uni.wroc.pl (hera.math.uni.wroc.pl [156.17.86.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id FAA08248 Tue, 4 May 1999 05:16:58 -0400 (EDT) Received: from wchuwr.chem.uni.wroc.pl [156.17.103.193] by hera.math.uni.wroc.pl with esmtp (Exim 1.70 #1) id 10ebJA-0004Ym-00; Tue, 4 May 1999 11:16:08 +0200 Received: from WCHUWR/SpoolDir by wchuwr.chem.uni.wroc.pl (Mercury 1.43); 4 May 99 11:14:23 MET Received: from SpoolDir by WCHUWR (Mercury 1.43); 4 May 99 11:14:04 MET From: "Andrzej Szymoszek" Organization: University of Wroclaw (Chemistry) To: chemistry@www.ccl.net Date: Tue, 4 May 1999 11:14:00 MET Subject: CCL: biphenyl derivatives ab initio Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: <63B6E2E2C@wchuwr.chem.uni.wroc.pl> Ladies and Gentlemen: I am looking for published ab initio results for such derivatives of biphenyl as 2,2'-difluorobiphenyl, 2,2'-dichlorobiphenyl and others, subsitituted in positions ortho and/or meta. The energy dependence of the torsional angle between the phenyl rings is of particular interest. Any suggestions? Sincerely, Andrzej Szymoszek aszym@wchuwr.chem.uni.wroc.pl Chemistry Department University of Wroclaw, Poland From chemistry-request@server.ccl.net Tue May 4 09:44:13 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA19957 for ; Tue, 4 May 1999 09:44:12 -0400 Received: from granite.sentex.net (granite.sentex.ca [199.212.134.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA09025 Tue, 4 May 1999 09:39:44 -0400 (EDT) Received: from pppuser.uoguelph.ca (p29a.gallium.sentex.ca [207.245.212.30]) by granite.sentex.net (8.8.8/8.6.9) with SMTP id JAA21140 for ; Tue, 4 May 1999 09:39:33 -0400 (EDT) Message-Id: <4.1.19990504093303.03bb0a40@mail.sentex.net> X-Sender: mathtrek@mail.sentex.net X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Tue, 04 May 1999 09:34:44 -0400 To: CHEMISTRY@www.ccl.net From: "W. R. Smith" Subject: Re: CCL:program for equilibria In-Reply-To: <"372DBF86.10DD.4908.000*Creve_Steven_SJR//RESEARCH/NL/400n et/DSM"@MHS> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Have a look at EQS4WIN, a free Lite version of which is available from our web site below. It can handle many types of equilibrium problems from a wide variety of fields. If you have further interest or questions, please contact me privately. At 05:32 PM 5/3/99 +0200, you wrote: >Hi, > >does anyone know about a program to calculate the equilibrium composition of a >mixture of about 5-10 compounds, where the K's, DeltaG's, ... are known. >(In fact, this is a straightforward calculation task, but it would be nice if >a simple program is at hand...) >Regards, >Steven Creve > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > -- W. R. Smith, PhD, P. Eng., Senior Scientist, Mathtrek Systems -- 3-304 Stone Road West, Suite 165, Guelph, Ontario CANADA N1G 4W4 EMail: support@mathtrek.com Tel:519-763-1356,FAX:519-763-4525 --------------------- http://www.mathtrek.com --------------------- -Mathtrek Systems - Home of EQS4WIN Chemical Equilibrium Software - From chemistry-request@server.ccl.net Mon May 3 08:15:54 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA04447 for ; Mon, 3 May 1999 08:15:54 -0400 Received: from tehama.criticalpath.net (burnett.paix.cp.net [209.228.15.43]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA03561 Mon, 3 May 1999 08:11:38 -0400 (EDT) Date: Mon, 3 May 1999 08:11:38 -0400 (EDT) From: alb@cristal.org Message-Id: <199905031211.IAA03561@www.ccl.net> Received: (cpmta 23467 invoked from network); 3 May 1999 05:11:38 -0700 Received: from pcb4122.univ-lemans.fr (193.52.30.155) by smtp.cristal.org with SMTP; 3 May 1999 05:11:38 -0700 X-Sent: 3 May 1999 12:11:38 GMT Identité Message:<4.0.1.19990503141340.00e45920@mail.cristal.org> X-Sender: pop@mail.cristal.org X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Mon, 03 May 1999 14:18:27 +0200 To: CHEMISTRY@www.ccl.net From: Armel Le Bail Subject: ESPOIR 1.0 release Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" ESPOIR is a Reverse Monte Carlo code for ab initio crystal structure determination by fittting to "|Fobs|" extracted by powder diffractometry. Improvements in the new release, ESPOIR 1.0, include : - Choosing any space group, not only P1. - Annealing by reducing progressively the amplitude of atom moves. - Accepting events that do not improve the fit that helps not getting trapped in false minima. - Restarting automatically when false minima still exist. - Optimization of the |F| calculation, saving time. - New examples including the SDPD Round Robin sample I [Co(NH3)5CO3]NO3.H2O, and cimetidine C10H16N6S. http://www.cristal.org/sdpd/espoir/ (USA) or http://pcb4122.univ-lemans.fr/sdpd/espoir/ (France) Good luck ! Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/ From chemistry-request@server.ccl.net Mon May 3 22:13:13 1999 Received: from web808.mail.yahoo.com (web808.mail.yahoo.com [128.11.23.68]) by server.ccl.net (8.8.7/8.8.7) with SMTP id WAA14309 for ; Mon, 3 May 1999 22:13:12 -0400 Message-ID: <19990504021221.11218.rocketmail@web808.mail.yahoo.com> Received: from [209.61.75.11] by web808.mail.yahoo.com; Mon, 03 May 1999 19:12:21 PDT Date: Mon, 3 May 1999 19:12:21 -0700 (PDT) From: jackie jackson Subject: G98: Error permuting atoms in Fill To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, all, Anybody ever got the following error messge when you run gaussian with a highly symmetric molecule? Any suggestions welcome. Error permuting atoms in Fill, LPerm: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Symmetry turned off: Internal error in symmetry package. Thank you for your time. Jackie _________________________________________________________ Do You Yahoo!? Get your free @yahoo.com address at http://mail.yahoo.com From chemistry-request@server.ccl.net Tue May 4 10:23:58 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA20732 for ; Tue, 4 May 1999 10:23:57 -0400 Received: from balihai.uchicago.edu (balihai.uchicago.edu [128.135.136.49]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA09243 Tue, 4 May 1999 10:19:29 -0400 (EDT) Received: from localhost by balihai.uchicago.edu via SMTP (950413.SGI.8.6.12/931108.SGI.ANONFTP) for id JAA29802; Tue, 4 May 1999 09:19:29 -0500 Date: Tue, 4 May 1999 09:19:28 -0500 (CDT) From: "Fred P. Arnold" To: Computational Chemistry List Subject: MPQC Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, We've recently found the program MPQC (Massively Parallel Quantum Chemistry) by Curtis Janssen, et al., and some of the researchers (read: graduate students) expressed an interest in it, due its support for distributed parallel architecutures using MPI, excellent (theoretical) scaling, and the use of the GNU Public License. (We have a strong Debian movement at U. of C.) However, the code seems to have frozen two years ago, the C++ is already succumbing to software rot, and the authors are uncontactable. Has anyone done any work on this package, or know its present status? Under the GPL, we could theoretically start banging on it (at least move it from libg++ to libstdc++), but I'd like to know what its authors' plans are first. -Fred Sb: Antimony Frederick P. Arnold, Jr. Mass: 121.75 Advanced Research Systems@U. Chicago MP: 630.5 Deg C 5640 S. Ellis Ave Electronegativity: 1.82 Chicago, IL 60637 From chemistry-request@server.ccl.net Tue May 4 11:01:03 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA21134 for ; Tue, 4 May 1999 11:00:52 -0400 Received: from out1.ibm.net (out1.ibm.net [165.87.194.252]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA09437 Tue, 4 May 1999 10:56:23 -0400 (EDT) From: jmmckel@ibm.net Received: from ibm.net (slip-32-101-147-39.ca.us.ibm.net [32.101.147.39]) by out1.ibm.net (8.8.5/8.6.9) with ESMTP id OAA116070; Tue, 4 May 1999 14:56:08 GMT Message-ID: <372F0A0A.2BB8EC0A@ibm.net> Date: Tue, 04 May 1999 09:54:03 -0500 Reply-To: jmmckel@ibm.net X-Mailer: Mozilla 4.04 [en] (WinNT; I) MIME-Version: 1.0 To: Andreas Goeller CC: chemistry@www.ccl.net, JStewart@fujitsu.com Subject: Re: CCL:mopac6/NT References: <372EB3E7.1CFB@pc04.chemie.uni-jena.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit MOPAC_2000 will do all that you ask, and on large systems. I have easily run a Lipase molecule (4100 atoms) in parallel under MPI on SGI O2K and an PC/NT cluster, also with MPI. MOPAC_2000 code is distributed by (yes!) Schroedinger, Inc. (help@Schroedinger.com) John McKelvey Andreas Goeller wrote: > Dear CCLers, > > does anybody have a free MOPAC6 version, which > > 1) run on Intel/WinNT > 2) does optimization AND force (mopac 6/NBO does not) > 3) writes graph-files (I get fileio-errors) > > and perhaps also > > 4) CIS and CISD (not only CI) > 5) NBO analysis > 6) ESP > 7) FF hyperpolarizabilities > > Points 1-3 should at least be fulfilled. The only version I got which > writes graph-files run on Win95. > I need the program for a student course and would be glad for any hints. > -- > Andreas Goeller > > --------------------------------------------------------------- > Dr. Andreas Goeller Institut fuer Physikalische Chemie > Friedrich-Schiller-Universitaet > Lessingstr. 10 > phone: +49(0)-3641-948352 D-07743 Jena > fax: +49(0)-3641-948302 (secretary) Germany > email: goeller@pc04.chemie.uni-jena.de > http://www.uni-jena.de/chemie/photo/goeller/goeller.html > --------------------------------------------------------------- > Dr. Andreas Goeller ehemals Computer Chemie Centrum > > email: goeller@organik.uni-erlangen.de > http://www.organik.uni-erlangen.de/clark/goeller/goeller.html > --------------------------------------------------------------- > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Tue May 4 11:24:59 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA21392 for ; Tue, 4 May 1999 11:24:59 -0400 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA09511 Tue, 4 May 1999 11:20:29 -0400 (EDT) Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id LAA08597; Tue, 4 May 1999 11:09:18 -0500 Date: Tue, 4 May 1999 11:09:10 +36000 From: Richard Wood To: Andrzej Szymoszek cc: chemistry@www.ccl.net Subject: Re: CCL:biphenyl derivatives ab initio In-Reply-To: <63B6E2E2C@wchuwr.chem.uni.wroc.pl> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII All I can say is good luck. Richard On Tue, 4 May 1999, Andrzej Szymoszek wrote: > > Ladies and Gentlemen: I am looking for published ab initio > results for such derivatives of biphenyl as 2,2'-difluorobiphenyl, > 2,2'-dichlorobiphenyl and others, subsitituted in positions > ortho and/or meta. The energy dependence of the torsional > angle between the phenyl rings is of particular interest. > Any suggestions? > > Sincerely, > > Andrzej Szymoszek > > aszym@wchuwr.chem.uni.wroc.pl > Chemistry Department > University of Wroclaw, Poland > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Tue May 4 11:33:48 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA21551 for ; Tue, 4 May 1999 11:33:48 -0400 Received: from ds11.acs.ucalgary.ca (root@ds11.acs.ucalgary.ca [136.159.244.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA09592 Tue, 4 May 1999 11:29:15 -0400 (EDT) received: from acs1.acs.ucalgary.ca(136.159.34.201) by ds11.acs.ucalgary.ca via smap (V2.0) id ZZ695704; Tue, 4 May 99 09:28:33 -0600 Received: by acs1.acs.ucalgary.ca (AIX 4.1/UCB 5.64/4.03) id AA85672; Tue, 4 May 1999 09:28:32 -0600 Message-Id: <9905041528.AA85672@acs1.acs.ucalgary.ca> Subject: Re: CCL:mopac6/NT To: goeller@pc04.chemie.uni-jena.de (Andreas Goeller) Date: Tue, 4 May 99 9:28:32 MDT From: "Serguei Patchkovskii" Cc: chemistry@www.ccl.net In-Reply-To: <372EB3E7.1CFB@pc04.chemie.uni-jena.de>; from "Andreas Goeller" at May 4, 1999 10:46 am X-Mailer: ELM [version 2.3 PL11K] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, > does anybody have a free MOPAC6 version, which Unless for some reason you insist on Mopac6, you are welcome to try extended DOS executable (it should run Ok in a DOS box of WNT) of Mopac7 either at: ftp://ftp.ccl.net/pub/chemistry/software/MS-DOS/mopac_for_dos/mopac7/ or at: http://www.cobalt.chem.ucalgary.ca/ps/hobby/mopac7/ Due to the way it was ported to DOS/Windows, this version will be limited to only a handful of atoms under WNT, but it should be enough for an undergrad course. If you wish, you can even have a (DOS, but will run in a DOS box, too) GUI to go with it, see: http://www.cobalt.chem.ucalgary.ca/ps/moldemo/ Regards, /Serge.P -- home page: http://www.cobalt.chem.ucalgary.ca/ps/ From chemistry-request@server.ccl.net Tue May 4 12:33:25 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA22198 for ; Tue, 4 May 1999 12:33:25 -0400 Received: from comsig.nibsc.ac.uk (comsig.nibsc.ac.uk [193.62.43.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA09762 Tue, 4 May 1999 12:28:53 -0400 (EDT) Received: from nibsc.ac.uk (dlinmf.nibsc.ac.uk [193.62.42.144]) by comsig.nibsc.ac.uk (980427.SGI.8.8.8/970903.SGI.AUTOCF) via ESMTP id RAA06325; Tue, 4 May 1999 17:27:27 +0100 (BST) Message-ID: <372F1FFA.F8B1DCAB@nibsc.ac.uk> Date: Tue, 04 May 1999 17:27:39 +0100 From: Mark Forster Organization: NIBSC X-Mailer: Mozilla 4.05 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net, mforster@nibsc.ac.uk Subject: Poisson Boltzmann codes. Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL Could anyone comment on the relative merits of these Poisson-Boltzmann electrostatic calculation codes ? Delphi, UHBD, MEAD and any others that may exist, for the tasks of (a) calculation of amino acid pKa in proteins (b) calculating electrostatic component of binding energies (c) calculation electrostatic component of solvation free energies. I'll summarise the replies that I receive. Thanks Mark -- Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel +44 (0)1707 654753 FAX +44 (0)1707 646730 E-mail mforster@nibsc.ac.uk From chemistry-request@server.ccl.net Tue May 4 14:45:26 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA23416 for ; Tue, 4 May 1999 14:45:26 -0400 Received: from hpserv.imim.es (hpserv.imim.es [193.144.6.104]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA10095 Tue, 4 May 1999 14:40:19 -0400 (EDT) Received: from imim.es (i25.imim.es [193.144.6.234]) by hpserv.imim.es with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2448.0) id 20B37TNS; Tue, 4 May 1999 20:41:11 +0200 Sender: jvilla@www.ccl.net Message-ID: <372F5B98.332990D0@imim.es> Date: Tue, 04 May 1999 22:42:01 +0200 From: Jordi Villa X-Mailer: Mozilla 4.05 [en] (X11; I; Linux 2.0.35 i586) MIME-Version: 1.0 To: "chemistry@www.ccl.net" Subject: Re: CCL:Poisson Boltzmann codes. References: <372F1FFA.F8B1DCAB@nibsc.ac.uk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit If you are not specifically interested in Poisson-Boltzmann calculation for the three tasks you list below I would suggest to use program POLARIS, from Arieh Warshel, that is especially devoted to perform them following a different approach than PB. This program uses the Langevin dipoles methodology and it can be found in http://futura.usc.edu/programs You can find also Warshel's references in that page and how to get the program. Jordi Mark Forster wrote: > Dear CCL > > Could anyone comment on the relative merits of these Poisson-Boltzmann > electrostatic calculation codes ? > > Delphi, > UHBD, > MEAD > and any others that may exist, > > for the tasks of > (a) calculation of amino acid pKa in proteins > (b) calculating electrostatic component of binding energies > (c) calculation electrostatic component of solvation free energies. > > I'll summarise the replies that I receive. > > Thanks > > Mark > > -- > > Dr Mark J Forster Ph.D. > Principal Scientist > Informatics Laboratory > National Institute for Biological Standards and Control > Blanche Lane, South Mimms, > Hertfordshire EN6 3QG, United Kingdom. > > Tel +44 (0)1707 654753 > FAX +44 (0)1707 646730 > E-mail mforster@nibsc.ac.uk > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- Jordi Vill`a Research Group on Medical Informatics Carrer del Doctor Aiguader 80 E-08003 Barcelona Tlf: 34-93-2211009 Fax: 34-93-2213237 jvilla@imim.es http://www1.imim.es/~jvilla From chemistry-request@server.ccl.net Tue May 4 15:37:57 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA23941 for ; Tue, 4 May 1999 15:37:43 -0400 Received: from email.nist.gov (email.nist.gov [129.6.2.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA14069 Tue, 4 May 1999 15:33:11 -0400 (EDT) Received: from feldmann.nist.gov (feldmann.nist.gov [129.6.178.78]) by email.nist.gov (8.9.3/8.9.3) with ESMTP id PAA09114; Tue, 4 May 1999 15:32:44 -0400 (EDT) Received: from localhost (chem@localhost) by feldmann.nist.gov (8.8.8+Sun/8.8.8) with SMTP id PAA08508; Tue, 4 May 1999 15:22:02 -0400 (EDT) Date: Tue, 4 May 1999 15:22:02 -0400 (EDT) From: Steve Heller To: ACSMEDI@LISTS.WAYNE.EDU, amber@cgl.ucsf.edu, APPLSPEC@uga.cc.uga.edu, cache@pacificu.edu, CHEMCHAT@UAFSYSB.UARK.EDU, CHEME-L@ULKYVM.LOUISVILLE.EDU, CHEMED-L@atlantis.uwf.edu, CHEMIG@LIST.NIH.GOV, CHEMISTRY@www.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, ICS-L@UMDD.UMD.EDU, isisforum-l@mdli.com, ISOGEOCHEM@LIST.UVM.EDU, listproc@msi.com, listserver@ic.ac.uk Subject: ChemInt'99 Announcement Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This note is a reminder that the deadline for web Abstract Submissions for possible oral presentations for the Chemistry and the Internet (ChemInt'99) meeting is June 1, 1999. After June 1 all abstarcts submitted and accepted will be for the poster session only. All accepted abstracts are currently available on the meeting web site - www.chemint.org The ChemInt'99 meeting is being held in at Georgetown University in Washington DC on September 25-27, 1999. The program of invited speakers and panel members of the 3 panel sessions is available on the meeting web site - www.chemint.org You are urged to look at the program and to consider submitting a poster paper to the meeting. A number of poster papers submitted by June 1 will be selected for oral presentation at the meeting. The main lecturers for the meeting will be: Alan Arnold, University College (UNSW) Steven Bachrach, Northern Illinois University Robert Bovenschulte, ACS Stephen Boyer, IBM Karl Harrison, Oxford University Clemens Jochum, Deutsche Bank Gary Mallard, NIST Tom Pierce, Rohm & Haas Jerome Reichman, Vanderbilt Achim Zielesny, Bayer AG Steven S. Zumdahl, University of Illinois at Urbana-Champaign The (current) corporate sponsors for the meeting are: ChemWeb and the Internet Journal of Chemistry Technical Sponsors are: ACS CINF Division ACS COMP Division The Chemical Structure Association (CSA) Georgetown University - Department of Chemistry International Union of Pure and Applied Chemistry (IUPAC) Japan Association for International Chemical Information (JAICI) Special Libraries Association (SLA) Chemistry Division Royal Society of Chemistry (RSC) Steve Heller Steve Heller, Guest Researcher NIST/SRD, Mail Stop: 820/113 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA E-mail: chem@feldmann.nist.gov From chemistry-request@server.ccl.net Tue May 4 19:24:35 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA25829 for ; Tue, 4 May 1999 19:24:34 -0400 Received: from yowie.cc.uq.edu.au (root@yowie.cc.uq.edu.au [130.102.2.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA22193 Tue, 4 May 1999 19:19:57 -0400 (EDT) Received: from chico.ddd.uq.oz.au (chico.ddd.uq.edu.au [130.102.118.43]) by yowie.cc.uq.edu.au (8.9.3/8.9.3) with SMTP id JAA11761 for ; Wed, 5 May 1999 09:19:54 +1000 (GMT+1000) Sender: dooley@yowie.cc.uq.edu.au Message-ID: <373099CD.59E2@mailbox.uq.edu.au> Date: Wed, 05 May 1999 09:19:41 -1000 From: Michael Dooley X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP20) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Molecular Modelling 99 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit First Announcement & Call for papers http://www.uq.edu.au/~ddmdoole/mm99 The 5th Annual Molecular Modelling 99 Conference September 21-24 1999 Bardon Conference Centre, Brisbane, Australia. The Centre for Drug Design and Development and The University of Queensland are pleased to host MM99. We are seeking abstracts for papers and posters in any area of molecular modelling, with some current themes listed below. * Bioinformatics * Chemoinformatics and molecular similarity * de novo drug design * Scoring functions and QSAR * Protein-protein interactions * Material sciences For more information, please visit our web-site http://www.uq.edu.au/~ddmdoole/mm9 or contact me at m.dooley@mailbox.uq.edu.au with your mailing address and I will forward to you the conference brochure. -- ################################################################# Dr Michael Dooley Centre for Drug Design and Development The University of Queensland St Lucia, Qld, 4072 Australia Brisbane Molecular Modeling Group http://www.uq.edu.au/~ddmdoole/