From chemistry-request@ccl.net Thu Sep 16 09:15:28 2004 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8GEFRf1003021 for ; Thu, 16 Sep 2004 09:15:27 -0500 Expiry-Date: Tue, 30 Nov 2004 -1:-1:-1 +0000 Reply-To: workshops:at:accelrys.com To: CHEMISTRY:at:ccl.net Subject: CCL: Accelrys Customer Training in November MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Wed, 15 Sep 2004 08:05:42 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 09/16/2004 07:25:33 AM, Serialize complete at 09/16/2004 07:25:33 AM Content-Type: text/plain; charset="US-ASCII" X-Spam-Status: No, hits=1.1 required=7.5 tests=LINES_OF_YELLING, LINES_OF_YELLING_2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Accelrys Inc. are holding the following training workshops at locations in Europe during November. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs are US$600 per day for commercial, US$450 per day for government and US$330 per day for academic. MACROMOLECULAR MODELING Introduction to InsightII for Life Sciences 9 November Cambridge, UK Homology-Based Protein Design 11-12 November Cambridge, UK Structure Based Drug Design with InsightII 15-16 November Cambridge, UK CHARMm 17-18 November Cambridge, UK Modeling of GPCR Proteins with InsightII 19 November Cambridge, UK For course details and registration see: http://www.accelrys.com/training/macro/schedule.html MATERIALS SCIENCE MODELING AND SIMULATIONS Introduction to Materials Studio 2 November Cambridge, UK Introduction to Polymer Modeling 3-4 November Cambridge, UK Introduction to QSAR in Materials Science 5 November Cambridge, UK Introduction to Quantum Mechanics Modeling 8-9 November Cambridge, UK Modeling of Nanomaterials 17 November Imperial College, London, UK For course details and registration see: http://www.accelrys.com/training/matsci/schedule.html -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 9685 Scranton Road San Diego, CA 92121-1761 Phone: 858-799-5555 Fax: 858-799-5100 E-mail: jnauss:at:accelrys.com http://www.accelrys.com/training From chemistry-request@ccl.net Thu Sep 16 09:33:56 2004 Received: from pilsener.srv.ualberta.ca (pilsener.srv.ualberta.ca [129.128.5.19]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8GEXtf1005046 for ; Thu, 16 Sep 2004 09:33:56 -0500 Received: from pc323 ([129.128.136.71]) by pilsener.srv.ualberta.ca (8.13.1/8.13.1) with ESMTP id i8G0OiRj013619 for ; Wed, 15 Sep 2004 18:24:44 -0600 (MDT) Message-Id: <200409160024.i8G0OiRj013619)at(pilsener.srv.ualberta.ca> From: "Ahmed" To: Subject: Compiling G03 under Win-XP Date: Wed, 15 Sep 2004 18:30:23 -0600 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000A_01C49B52.10433500" X-Mailer: Microsoft Office Outlook, Build 11.0.5510 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 Thread-Index: AcSbhFq8xTPultMKTXSg/u9lNRV7AA== X-Spam-Status: No, hits=3.1 required=7.5 tests=HTML_70_80,HTML_MESSAGE, NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_000A_01C49B52.10433500 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Greetings all, Does anybody has any experience in building G-03 under Win-XP ? I have a source (supposed to be compilable under Unix/Linux) but I am wondering whether anyone tried to build such a source under Windows ? Cheers, Ahmed ------=_NextPart_000_000A_01C49B52.10433500 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Greetings all,

 

Does anybody has any experience in building G-03 = under Win-XP ?

 

I have a source (supposed to be compilable under = Unix/Linux) but I am wondering whether anyone tried to build such a source under = Windows ?

 

Cheers,

 

Ahmed

------=_NextPart_000_000A_01C49B52.10433500-- From chemistry-request@ccl.net Thu Sep 16 09:35:16 2004 Received: from hartree4.UGent.be (hartree4.ugent.be [157.193.91.12]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8GEZFf1005140 for ; Thu, 16 Sep 2004 09:35:15 -0500 Received: from INCHEM19.UGent.be (inchem19.ugent.be [157.193.91.23]) by hartree4.UGent.be (8.12.8/8.12.8) with ESMTP id i8FDcpwY011307 for ; Wed, 15 Sep 2004 15:38:51 +0200 Message-Id: <6.0.2.0.0.20040915162719.01d512c8@157.193.91.12> X-Sender: patrick@157.193.91.12 X-Mailer: QUALCOMM Windows Eudora Version 6.0.2.0 Date: Wed, 15 Sep 2004 16:29:24 +0200 To: chemistry)at(ccl.net From: Patrick Bultinck Subject: higher order density matrices Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, Could somebody point me to good algorithms on how to obtain higher order density matrices from non single-Slater determinant methods like CI, CC, ... where the Lowdin determinant method is no longer applicable. I am mainly looking for second order and third order density matrices. Thanks ! Patrick Bultinck Ghent University Belgium From chemistry-request@ccl.net Thu Sep 16 10:46:44 2004 Received: from hawk.mail.pas.earthlink.net (hawk.mail.pas.earthlink.net [207.217.120.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8GFkhf1010415 for ; Thu, 16 Sep 2004 10:46:43 -0500 Received: from user-0c9hc6u.cable.mindspring.com ([24.152.176.222] helo=Pcdad) by hawk.mail.pas.earthlink.net with smtp (Exim 3.33 #1) id 1C7ycn-00047v-00 for chemistry:at:ccl.net; Thu, 16 Sep 2004 08:56:45 -0700 From: "Hugo Villar" To: Subject: SARvision Date: Thu, 16 Sep 2004 08:56:36 -0700 Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0008_01C49BCB.12BF74A0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2742.200 Importance: Normal X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_50_60,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0008_01C49BCB.12BF74A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit We are developing software that is useful to medicinal and computational chemists who may have SAR data to analyze. SARvision is a simple desktop application for chemistry: * Identifies scaffolds (complete substructures) prevalent in your dataset, up to 10,000 molecules. * For presentations, it builds Molecular Lists and R-group tables with little or no effort. You do not have to spend time orienting molecules in the same way the program does it for you. * Allows you to correlate the scaffolds with other numerical data (biological, physicochemical) you might have. SARvision identifies relevant chemical motifs, and organizes available data (physicochemical, biological and biochemical data) according to those prevalent substructures, organized from very simple to highly complex. The user can then quickly select subsets of structures and create export the data into applications such as Microsoft Word, as R-group tables or Molecular lists with molecules oriented in a consistent way. There is more information and a demo version of the software at: http://www.chemapps.com/products.html If you prefer, I will be glad to forward you a CD with the program, just let me know. Please let me know if you would like to see additional information. The program is priced very attractively and runs with a perpetual license. Feel free to redirect this e-mail to anybody in your group that may take advantage of the software. Thanks ! Hugo O. Villar, Ph.D. Altoris, Inc. 5820 Miramar Rd- Suite 207 San Diego, CA 92121 (858) 361-5495 - cell (858) 453-9509 - main line (858) 453-9510 - fax line ------=_NextPart_000_0008_01C49BCB.12BF74A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

We are developing software = that is=20 useful to medicinal and computational chemists who may have SAR data to = analyze.=20

 

SARvision is a simple desktop application for chemistry:=20

 

* Identifies = scaffolds (complete substructures) = prevalent in your dataset, up to 10,000 molecules. =

* For = presentations,=20 it builds Molecular Lists and R-group tables with little or no effort. = You do=20 not have to spend time orienting molecules in the same way the program = does it=20 for you.

* Allows you = to=20 correlate the scaffolds with other numerical data (biological, physicochemical) you = might=20 have.

 

SARvision = identifies relevant chemical motifs, = and organizes available data (physicochemical, biological and=20 biochemical data) according to those = prevalent=20 substructures, organized from very simple to highly complex.   The user can then=20 quickly select subsets of = structures and=20 create export the = data into=20 applications such as Microsoft Word, as R-group tables or Molecular lists with = molecules=20 oriented in a consistent way. 

There is = more=20 information and a demo version of the software at:

http://www.chemapps.com/products.html =

 If you = prefer, I will=20 be glad to forward you a CD with the program, just let me know. Please = let me=20 know if you would like to see additional information. The program is = priced very=20 attractively and runs with a perpetual license. Feel free to redirect = this=20 e-mail to anybody in your group that may take advantage of the software. =

Thanks = !

 

Hugo O. Villar, = Ph.D.
Altoris,=20 Inc.
5820 Miramar Rd- Suite=20 207
San Diego, CA = 92121
(858) 361-5495 - = cell
(858) 453-9509 - main=20 line
(858) 453-9510 - fax=20 line
 
------=_NextPart_000_0008_01C49BCB.12BF74A0-- From chemistry-request@ccl.net Thu Sep 16 11:07:33 2004 Received: from dqo.qo.ub.es (dqo.qo.ub.es [161.116.74.251]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8GG7Wf1011684 for ; Thu, 16 Sep 2004 11:07:32 -0500 Received: from qo.ub.es (unknown [161.116.74.56]) by dqo.qo.ub.es (Postfix) with ESMTP id 959B75C5C1; Thu, 16 Sep 2004 19:43:50 +0200 (CEST) Message-ID: <4149B676.8030904/at/qo.ub.es> Date: Thu, 16 Sep 2004 17:51:18 +0200 From: Oriol Pineda User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en, es MIME-Version: 1.0 To: Ahmed Cc: chemistry/at/ccl.net Subject: Re:Compiling G03 under Win-XP References: <200409160024.i8G0OiRj013619/at/pilsener.srv.ualberta.ca> In-Reply-To: <200409160024.i8G0OiRj013619/at/pilsener.srv.ualberta.ca> Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=3.0 required=7.5 tests=HTML_MESSAGE,HTML_TITLE_EMPTY, MIME_HTML_ONLY,NO_RDNS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net There is a native version of G03 for Windows, which you have to purchase separately.

Alternatively, perhaps you can use cygwin to compile it.

Luck!!!

Ahmed wrote:

Greetings all,

 

Does anybody has any experience in building G-03 under Win-XP ?

 

I have a source (supposed to be compilable under Unix/Linux) but I am wondering whether anyone tried to build such a source under Windows ?

 

Cheers,

 

Ahmed

From chemistry-request@ccl.net Thu Sep 16 11:16:12 2004 Received: from web53906.mail.yahoo.com (web53906.mail.yahoo.com [206.190.36.216]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i8GGGBf1012699 for ; Thu, 16 Sep 2004 11:16:11 -0500 Message-ID: <20040916002615.26655.qmail!at!web53906.mail.yahoo.com> Received: from [129.128.136.71] by web53906.mail.yahoo.com via HTTP; Wed, 15 Sep 2004 20:26:15 EDT Date: Wed, 15 Sep 2004 20:26:15 -0400 (EDT) From: "A. Boufarik" Subject: Gaussian To: chemistry!at!ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1883844299-1095294375=:25834" X-Spam-Status: No, hits=2.8 required=7.5 tests=FROM_ENDS_IN_NUMS,HTML_20_30, HTML_MESSAGE,MK_BAD_HTML_04 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net --0-1883844299-1095294375=:25834 Content-Type: text/plain; charset=us-ascii Hi all, I am trying to get started on G-03 and wondering whether anyone can spare a data file (for H2 or H2O) for instance that I can try out ? Thanks all, Al --------------------------------- Post your free ad now! Yahoo! Canada Personals --0-1883844299-1095294375=:25834 Content-Type: text/html; charset=us-ascii
Hi all,
 
I am trying to get started on G-03 and wondering whether anyone can spare a data file (for H2 or H2O) for instance that I can try out ?
 
 
Thanks all,
 
Al


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