From chemistry-request@ccl.net Fri Oct 10 05:45:10 2003 Received: from web20504.mail.yahoo.com (web20504.mail.yahoo.com [216.136.226.139]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h9A9icdm026711 for ; Fri, 10 Oct 2003 05:44:39 -0400 Message-ID: <20031010094438.95643.qmail/at/web20504.mail.yahoo.com> Received: from [193.206.124.6] by web20504.mail.yahoo.com via HTTP; Fri, 10 Oct 2003 11:44:38 CEST Date: Fri, 10 Oct 2003 11:44:38 +0200 (CEST) From: =?iso-8859-1?q?giogia=20linux?= Subject: mopac To: chemistry/at/ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCL, I am interested in optimization of the geometry of a set of structures using mopac methods (sybyl 6.9). Could someone give me some suggestions in order to build a suitable executable to perform mopac calculations in the same run? ...I am so far to be a developer....! Thanks in advance. Giogia ______________________________________________________________________ Yahoo! Mail: 6MB di spazio gratuito, 30MB per i tuoi allegati, l'antivirus, il filtro Anti-spam http://it.yahoo.com/mail_it/foot/?http://it.mail.yahoo.com/ From chemistry-request@ccl.net Fri Oct 10 05:59:24 2003 Received: from web20510.mail.yahoo.com (web20510.mail.yahoo.com [216.136.226.145]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h9A9wrdm027069 for ; Fri, 10 Oct 2003 05:58:53 -0400 Message-ID: <20031010095853.78831.qmail/at/web20510.mail.yahoo.com> Received: from [193.206.124.6] by web20510.mail.yahoo.com via HTTP; Fri, 10 Oct 2003 11:58:53 CEST Date: Fri, 10 Oct 2003 11:58:53 +0200 (CEST) From: =?iso-8859-1?q?giogia=20linux?= Subject: CCL:script for mopac To: chemistry/at/ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) I am interested in optimization of the geometry of a set of structures using mopac methods (sybyl 6.9). Could someone give me some suggestions in order to build a suitable executable to perform mopac calculations in the same run? ...I am so far to be a developer....! Thanks in advance. Giogia ______________________________________________________________________ Yahoo! Mail: 6MB di spazio gratuito, 30MB per i tuoi allegati, l'antivirus, il filtro Anti-spam http://it.yahoo.com/mail_it/foot/?http://it.mail.yahoo.com/ From chemistry-request@ccl.net Fri Oct 10 07:12:59 2003 Received: from smtp.tiscali.ch (smtp.tiscali.ch [212.40.5.52]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9ABCRdm028250 for ; Fri, 10 Oct 2003 07:12:27 -0400 Received: from avdemo.tiscalinet.ch (line-0-40-bs3.tiscali.ch [212.254.0.40]) by smtp.tiscali.ch (8.11.7/8.11.7) with ESMTP id h9ABCLG01484 for ; Fri, 10 Oct 2003 13:12:22 +0200 Message-Id: <5.0.2.1.0.20031010131548.00a40230)at(mail.tiscalinet.ch> X-Sender: barry.hardy)at(mail.tiscalinet.ch X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Fri, 10 Oct 2003 13:16:27 +0200 To: chemistry)at(ccl.net From: Barry Hardy Subject: Speaker program, Oct 17th Poster deadline - eCheminformatics 2003 virtual conference Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_78016470==_.ALT" X-Spam-Status: No, hits=1.8 required=7.0 tests=HTML_10_20,HTML_FONT_COLOR_BLUE,HTML_MESSAGE, MIME_LONG_LINE_QP version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) --=====================_78016470==_.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable * Speaker Program released for eCheminformatics 2003 virtual conference You can now view the eCheminformatics Speaker program with schedule,=20 speaker information and Abstracts at the following links: http://conferences.metalayer.net/echeminfo/logon/default.aspx?myurl=3D/desig= n/conference/html/program.htm=20 and http://conferences.metalayer.net/echeminfo/design/conference/html/speakerinf= ormation.htm=20 * Reminder: The deadline for receipt of Poster Abstracts is the 17th= October. Barry Hardy Conference Secretariat barry.hardy)at(tiscalinet.ch +41 61 851 0170 ------------------ eCheminformatics 2003 - Virtual Conference and Poster Session To be held 10-14 Nov 2003, http://conferences.metalayer.net/echeminfo/ eCheminformatics 2003 is an international virtual conference to be held on= =20 the Internet which brings together researchers to discuss the applications= =20 of Cheminformatics methods to Drug Discovery. Please visit the=20 eCheminformatics 2003 virtual conference site=20 http://conferences.metalayer.net/echeminfo/ to sign-up and remain informed= =20 on the program. The conference will consist of live and Internet-based Virtual Lectures=20 presented through the Conference Auditorium accompanied by phone-based=20 teleconferences. Discussions with the audience will take place on the Web=20 site using both asynchronous and synchronous discussion-based mechanisms=20 and by teleconference. Archived recordings of the presentations will be=20 viewable in the Conference Library both during and after the conference. Poster Session All conference registrants have the opportunity to present a conference=20 Poster on a cheminformatics subject during the conference. Posters can be=20 presented in Word, pdf, html or Powerpoint format. If you or a colleague=20 wish to present a Poster at the conference, please submit your abstract to= =20 us with Title, author(s), institution, contact email address, contact phone= =20 number and abstract of no more than 300 words. Registrants will=20 subsequently be able to directly upload their poster to the Poster Session= =20 area of the Conference site. Speaker Presentations Web-base tools for Library Design: Tracking the Data from Conception to=20 Bio-assay & Beyond, Bradley P. Feuston, Merck Application of privileged substructure identification to drug discovery,=20 Christophe Cleva, Serono Optimized Virtual Screening, Mikl=F3s Vargyas, Chemaxon Systematic analysis of large screening sets, Paul Blower, Leadscope Extended pharmacophores in virtual screening for drug discovery, David=20 Lloyd, De Novo Pharmaceuticals Leveraging HTS Data using Drug Profiling, Andrew Lemon, ID Business=20 Solutions Ltd Quality Control in QSAR Model Development, Alex Tropsha, University of=20 North-Carolina Grid Computing on a massive scale: The University of Oxford/UD.com Screen=20 Saver Smallpox Project, Karl Harrison, Oxford University Decisions from data visualization: Cheminformatics discovery and=20 integration with other knowledge, Jeff Saffer, Omniviz Advances in Consensus Modeling for ADME/Tox Prediction, Gregory M. Banik,=20 Bio-Rad Laboratories ChemIDplus: A Free, Web-Based Portal to Compound-Based Information,=20 Mitchell Miller, Lion Bioscience Peptide to Non-Peptide: a Revolution in Virtual Screening, Mark Mackey,=20 Cresset BioMolecular Discovery Ltd High Throughput Virtual Screening, John Irwin, UCSF Cheminformatics in virtual screening. An ICAM-1 inhibitor story, Tudor=20 Oprea, University of New Mexico School of Medicine Sincerely, Dr. Barry Hardy Conference Secretariat barry.hardy)at(tiscalinet.ch +41 61 851 0170 --=====================_78016470==_.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
* Speaker Program released for eCheminformatics 2003 virtual conference

You can now view the eCheminformatics Speaker program with schedule, speaker information and Abstracts at the following links:

http://conferences.metalayer.net/echeminfo/logon/default= .aspx?myurl=3D/design/conference/html/program.htm
and
http://conferences.metalayer.net/echeminfo/design/confer= ence/html/speakerinformation.htm

* Reminder: The deadline for receipt of Poster Abstracts is the 17th= October.


Barry Hardy
Conference Secretariat
barry.hardy)at(tiscalinet.ch
+41 61 851 0170

------------------

eCheminformatics 2003 - Virtual Conference and Poster Session
To be held 10-14 Nov 2003, http://conferences.metalayer.net/echeminfo/

eCheminformatics 2003 is an international virtual conference= to be held on the Internet which brings together researchers to discuss the= applications of Cheminformatics methods to Drug Discovery.  Please= visit the eCheminformatics 2003 virtual conference site http://conferences.metalayer.net/echeminfo/ to= sign-up and remain informed on the program.

The conference will consist of live and Internet-based Virtual Lectures= presented through the Conference Auditorium accompanied by phone-based= teleconferences. Discussions with the audience will take place on the Web= site using both asynchronous and synchronous discussion-based mechanisms= and by teleconference. Archived recordings of the presentations will be= viewable in the Conference Library both during and after the= conference.

Poster Session

All conference registrants have the opportunity to present a conference= Poster on a cheminformatics subject during the conference. Posters can be= presented in Word, pdf, html or Powerpoint format.  If you or a= colleague wish to present a Poster at the conference, please submit your= abstract to us with Title, author(s), institution, contact email address,= contact phone number and abstract of no more than 300 words. = Registrants will subsequently be able to directly upload their poster to= the Poster Session area of the Conference site.

Speaker Presentations

Web-base tools for Library Design: Tracking the Data from Conception to= Bio-assay & Beyond, Bradley P. Feuston, Merck

Application of privileged substructure identification to drug discovery,= Christophe Cleva, Serono

Optimized Virtual Screening, Mikl=F3s Vargyas, Chemaxon

Systematic analysis of large screening sets, Paul Blower, Leadscope

Extended pharmacophores in virtual screening for drug discovery, David= Lloyd, De Novo Pharmaceuticals

Leveraging HTS Data using Drug Profiling, Andrew Lemon, ID Business= Solutions Ltd

Quality Control in QSAR Model Development, Alex Tropsha, University of= North-Carolina

Grid Computing on a massive scale: The University of Oxford/UD.com Screen= Saver Smallpox Project, Karl Harrison, Oxford University

Decisions from data visualization: Cheminformatics discovery and integration= with other knowledge, Jeff Saffer, Omniviz

Advances in Consensus Modeling for ADME/Tox Prediction, Gregory M. Banik,= Bio-Rad Laboratories

ChemIDplus: A Free, Web-Based Portal to Compound-Based Information, Mitchell= Miller, Lion Bioscience

Peptide to Non-Peptide: a Revolution in Virtual Screening, Mark Mackey,= Cresset BioMolecular Discovery Ltd

High Throughput Virtual Screening, John Irwin, UCSF

Cheminformatics in virtual screening. An ICAM-1 inhibitor story, Tudor= Oprea, University of New Mexico School of Medicine



Sincerely,
Dr. Barry Hardy
Conference Secretariat
barry.hardy)at(tiscalinet.ch
+41 61 851 0170


--=====================_78016470==_.ALT-- From chemistry-request@ccl.net Fri Oct 10 03:10:01 2003 Received: from netra.nju.edu.cn (netra.nju.edu.cn [202.119.32.34]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9A79Qdm023073 for ; Fri, 10 Oct 2003 03:09:28 -0400 Received: from chem228_cpq (cgliu77.nju.edu.cn [202.119.52.77]) by netra.nju.edu.cn (8.9.3/8.9.3) with SMTP id OAA09394; Fri, 10 Oct 2003 14:23:00 +0800 Message-Id: <200310100623.OAA09394)at(netra.nju.edu.cn> Date: Fri, 10 Oct 2003 14:35:10 +0800 From: "Liu Chungen" To: "chemistry" Cc: "YihanShao" Subject: Bond Energy Calculation Organization: Nanjing University X-mailer: Foxmail 5.0 beta1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit X-NJUMailFilter: Found to be clean X-MailFilter-SpamCheck: X-Spam-Status: No, hits=0.5 required=7.0 tests=RCVD_IN_UNCONFIRMED_DSBL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, Is there any way of calculating the bond energy of one special bond in a molecule? If there is any, what is the definition for the bond energy? Best regards Chungen From chemistry-request@ccl.net Fri Oct 10 11:30:35 2003 Received: from mtiwmhc11.worldnet.att.net (mtiwmhc11.worldnet.att.net [204.127.131.115]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9AFU3dm002838 for ; Fri, 10 Oct 2003 11:30:04 -0400 Received: from laptop (111.denver-06rh15rt.co.dial-access.att.net[12.86.34.111]) by worldnet.att.net (mtiwmhc11) with SMTP id <2003101015300111100a6jpje>; Fri, 10 Oct 2003 15:30:02 +0000 Message-Id: <4.2.0.58.20031010092130.01c43860.-at-.postoffice.worldnet.att.net> X-Sender: mrmopac.-at-.postoffice.worldnet.att.net X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Fri, 10 Oct 2003 09:26:37 -0600 To: CHEMISTRY.-at-.ccl.net From: "James J. P. Stewart" Subject: CCL: MOPAC Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=2.7 required=7.0 tests=MSG_ID_ADDED_BY_MTA_3,RCVD_IN_NJABL,SUBJ_ALL_CAPS version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Giogia adked: Could someone give me some suggestions in order to build a suitable executable to perform mopac calculations in the same run? To run several calculations in one job using MOPAC, join the data sets together, and it should run without difficulty. Of course this might not work if the copy of MOPAC is very old, but all copies of MOPAC since ~1990 allow multiple calculations in one job. Jimmy ( @ @ ) .-------------oOOo----(_)----oOOo-------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry | E-mail: jstewart.-at-.fujitsu.com | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | | | USA .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo. | | .--------------------\ (----( )-------------------------------------. \_) ) / (_/