From chemistry-request@ccl.net Mon Apr 11 06:41:40 2005 Received: from swip.net (mailfe01.swip.net [212.247.154.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3BAfX6B030988 for ; Mon, 11 Apr 2005 06:41:33 -0400 X-T2-Posting-ID: nmfk1yHqiShCY778n5co/A== Received: from [83.176.63.60] (HELO avdemo.tiscalinet.ch) by mailfe01.swip.net (CommuniGate Pro SMTP 4.2.9) with ESMTP id 340451082 for chemistry * ccl.net; Mon, 11 Apr 2005 11:41:32 +0200 Message-Id: <5.0.2.1.0.20050411114435.00a6a420 * mail.tiscalinet.ch> X-Sender: barry.hardy * mail.tiscalinet.ch X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Mon, 11 Apr 2005 11:44:56 +0200 To: chemistry * ccl.net From: Barry Hardy Subject: Applications of Quantum Mechanics in Computational Biochemistry Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_22900818==_.ALT" X-Spam-Status: No, score=2.3 required=5.0 tests=DNS_FROM_RFC_ABUSE, DNS_FROM_RFC_POST,HTML_20_30,HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net --=====================_22900818==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed We are organising a Web-based conference session for May 2005 on the eCheminfo Community of Practice (http://echeminfo.com/) on Applications of Quantum Mechanics in Computational Biochemistry, co-chaired by Alessandro Curioni (IBM Zurich) and Lance Westerhoff (QuantumBio) Invited speakers include Ning Yu (Pennsylvania State University), Edward Brothers (Rice University), Kaushik Raha (UCSF) and Alessandro Curioni (IBM Zurich) The session will involve seminars and discussions with the invited speakers, a poster session and a Web-based and conference call discussion. Presentations will open on the eCheminfo Web site on the 9 May for a two week period of review and discussion and a conference call with the panel of presenters for Q&A. SignUp for eCheminfo and registration for this session and other eCheminfo meetings is available through http://eCheminfo.com/ Posters All meeting registrants are eligible to submit a Conference Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site. Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Abstracts should be submitted by 20 April 2005, and Posters submitted by 30 April 2005. Conference Posters can be presented as HTML, pdf, Powerpoint or Word documents. This QM program will be continued at our Autumn eCheminfo meeting in Philadelphia in October and at our European meeting in Switzerland in November; exceptional contributions will be considered for inclusion in these meetings. best regards Barry Hardy eCheminfo Community of Practice Coordinator eCheminfo Blog: http://barryhardy.blogs.com/cheminfostream/ Barry Hardy, PhD Douglas Connect, Switzerland +41 61 851 0170 (office) www.douglasconnect.com --=====================_22900818==_.ALT Content-Type: text/html; charset="us-ascii"
We are organising a Web-based conference session for May 2005 on the eCheminfo Community of Practice (http://echeminfo.com/) on Applications of Quantum Mechanics in Computational Biochemistry, co-chaired by Alessandro Curioni (IBM Zurich) and Lance Westerhoff (QuantumBio)

Invited speakers include Ning Yu (Pennsylvania State University), Edward Brothers (Rice University), Kaushik Raha (UCSF) and Alessandro Curioni (IBM Zurich)

The session will involve seminars and discussions with the invited speakers, a poster session and a Web-based and conference call discussion.

Presentations will open on the eCheminfo Web site on the 9 May for a two week period of review and discussion and a conference call with the panel of presenters for Q&A.

SignUp for eCheminfo and registration for this session and other eCheminfo meetings is available through http://eCheminfo.com/

Posters
All meeting registrants are eligible to submit a Conference Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site. Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Abstracts should be submitted by 20 April 2005, and Posters submitted by 30 April 2005. Conference Posters can be presented as HTML, pdf, Powerpoint or Word documents.

This QM program will be continued at our Autumn eCheminfo meeting in Philadelphia in October and at our European meeting in Switzerland in November; exceptional contributions will be considered for inclusion in these meetings.

best regards
Barry Hardy
eCheminfo Community of Practice Coordinator

eCheminfo Blog: http://barryhardy.blogs.com/cheminfostream/

Barry Hardy, PhD
Douglas Connect, Switzerland
+41 61 851 0170 (office)
www.douglasconnect.com
--=====================_22900818==_.ALT-- From chemistry-request@ccl.net Mon Apr 11 06:41:52 2005 Received: from swip.net (mailfe06.swip.net [212.247.154.161]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3BAfmuw031026 for ; Mon, 11 Apr 2005 06:41:48 -0400 X-T2-Posting-ID: nmfk1yHqiShCY778n5co/A== Received: from [83.176.63.60] (HELO avdemo.tiscalinet.ch) by mailfe06.swip.net (CommuniGate Pro SMTP 4.2.9) with ESMTP id 329100358 for chemistry * ccl.net; Mon, 11 Apr 2005 11:41:47 +0200 Message-Id: <5.0.2.1.0.20050411114503.00a5a8c0 * mail.tiscalinet.ch> X-Sender: barry.hardy * mail.tiscalinet.ch X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Mon, 11 Apr 2005 11:45:12 +0200 To: chemistry * ccl.net From: Barry Hardy Subject: Pharmacophore Discovery and Pharmacophore-based Modelling Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_22916975==_.ALT" X-Spam-Status: No, score=2.3 required=5.0 tests=DNS_FROM_RFC_ABUSE, DNS_FROM_RFC_POST,HTML_20_30,HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net --=====================_22916975==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed We are organising a Web-based conference session for June 2005 on the eCheminfo Community of Practice (http://echeminfo.com/) on Pharmacophore Discovery and Pharmacophore-based Modelling, chaired by John van Drie (Novartis). Invited speakers include John van Drie (Novartis), Stan Young (National Institute of Statistical Sciences), Rajeshri Karki (NIH), and Val Gillett (University of Sheffield). The session will involve seminars and discussions with the invited speakers, a poster session and a Web-based and conference call discussion. Presentations will open on the eCheminfo Web site on the 6 June for a two week period of review and discussion and a conference call with the panel of presenters for Q&A. SignUp for eCheminfo and registration for this session and other eCheminfo meetings is available through http://eCheminfo.com/ Posters All meeting registrants are eligible to submit a Conference Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site. Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Abstracts should be submitted by 30 April 2005, and Posters submitted by 31 May 2005. Conference Posters can be presented as HTML, pdf, Powerpoint or Word documents. Exceptional contributions will be considered for inclusion at our Autumn eCheminfo meeting in Philadelphia in October and at our European meeting in Switzerland in November. best regards Barry Hardy eCheminfo Community of Practice Coordinator eCheminfo Blog: http://barryhardy.blogs.com/cheminfostream/ Barry Hardy, PhD Douglas Connect, Switzerland +41 61 851 0170 (office) www.douglasconnect.com --=====================_22916975==_.ALT Content-Type: text/html; charset="us-ascii"
We are organising a Web-based conference session for June 2005 on the eCheminfo Community of Practice (http://echeminfo.com/) on Pharmacophore Discovery and Pharmacophore-based Modelling, chaired by John van Drie (Novartis).

Invited speakers include John van Drie (Novartis), Stan Young (National Institute of Statistical Sciences), Rajeshri Karki (NIH), and Val Gillett (University of Sheffield).

The session will involve seminars and discussions with the invited speakers, a poster session and a Web-based and conference call discussion.

Presentations will open on the eCheminfo Web site on the 6 June for a two week period of review and discussion and a conference call with the panel of presenters for Q&A.

SignUp for eCheminfo and registration for this session and other eCheminfo meetings is available through http://eCheminfo.com/

Posters
All meeting registrants are eligible to submit a Conference Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site. Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Abstracts should be submitted by 30 April 2005, and Posters submitted by 31 May 2005. Conference Posters can be presented as HTML, pdf, Powerpoint or Word documents.

Exceptional contributions will be considered for inclusion at our Autumn eCheminfo meeting in Philadelphia in October and at our European meeting in Switzerland in November.

best regards
Barry Hardy
eCheminfo Community of Practice Coordinator

eCheminfo Blog: http://barryhardy.blogs.com/cheminfostream/

Barry Hardy, PhD
Douglas Connect, Switzerland
+41 61 851 0170 (office)
www.douglasconnect.com
--=====================_22916975==_.ALT-- From chemistry-request@ccl.net Mon Apr 11 11:37:08 2005 Received: from deliverator7.gatech.edu (deliverator7.gatech.edu [130.207.165.169]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3BFb2QE013205 for ; Mon, 11 Apr 2005 11:37:02 -0400 Received: from hormel1.gatech.edu (hormel1.prism.gatech.edu [130.207.171.11]) (using TLSv1 with cipher EDH-RSA-DES-CBC3-SHA (168/168 bits)) (Client CN "hormel1.prism.gatech.edu", Issuer "Tech Support CA" (verified OK)) by deliverator7.gatech.edu (Postfix) with ESMTP id DA37C1E2D for ; Mon, 11 Apr 2005 10:31:59 -0400 (EDT) (envelope-from ok16|at|mail.gatech.edu) Received: from ([130.207.171.122]) by hormel1.gatech.edu with ESMTP with TLS id KP-BRAPX.10501833; Mon, 11 Apr 2005 10:31:30 -0400 Received: from deliverator2.gatech.edu (localhost [127.0.0.1]) by localhost (Postfix) with ESMTP id 0BE70A489 for ; Mon, 11 Apr 2005 10:31:30 -0400 (EDT) (envelope-from ok16|at|mail.gatech.edu) Received: from acmey.gatech.edu (acmey.prism.gatech.edu [130.207.171.27]) by deliverator2.gatech.edu (Postfix) with ESMTP id BDDA6A481 for ; Mon, 11 Apr 2005 10:31:29 -0400 (EDT) (envelope-from ok16|at|mail.gatech.edu) Received: by acmey.gatech.edu (Postfix, from userid 11564) id 7651931F2A; Mon, 11 Apr 2005 10:31:25 -0400 (EDT) Received: from localhost (localhost [127.0.0.1]) by acmey.gatech.edu (Postfix) with ESMTP id 6EB5B33102 for ; Mon, 11 Apr 2005 10:31:25 -0400 (EDT) (envelope-from ok16|at|mail.gatech.edu) Date: Mon, 11 Apr 2005 10:31:25 -0400 (EDT) From: Ohyun Kwon X-X-Sender: Reply-To: Tommy Ohyun Kwon To: Subject: G98 cubegen question Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, score=0.9 required=5.0 tests=DNS_FROM_RFC_ABUSE, FROM_ENDS_IN_NUMS autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear CCLers; I would like to display alpha or beta spin orbitals from UHF calculations > from G98 results. I use following command line to generate cube files from G98 RHF calculations. cubegen 0 mo=10 mol.fchk mol-20.cube 40 h But, for open-shell, I am not sure how can I specify alpha and beta spins. What kind of options should I include? Thank you very much for your kindness in advance. Yours, Tommy Tommy Ohyun Kwon, Ph.D School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia, 30332 Email: ohyun.kwon|at|chemistry.gatech.edu From chemistry-request@ccl.net Mon Apr 11 17:33:58 2005 Received: from smtp2.server.rpi.edu (smtp2.server.rpi.edu [128.113.2.2]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3BLXrLt030525 for ; Mon, 11 Apr 2005 17:33:54 -0400 Received: from rpi.edu (methionine-46.dynamic2.rpi.edu [128.113.189.55]) by smtp2.server.rpi.edu (8.13.0/8.13.0) with ESMTP id j3BKOnNb001264; Mon, 11 Apr 2005 16:24:49 -0400 Message-ID: <425ADD06.2040608)at(rpi.edu> Date: Mon, 11 Apr 2005 16:24:38 -0400 From: Curt Breneman 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 MIME-Version: 1.0 To: chemistry)at(ccl.net, qsar_society)at(accelrys.com Subject: Extended Deadline for CCG Excellence Award Competition Content-Type: multipart/alternative; boundary="------------040106000109020909090701" X-CanItPRO-Stream: default X-RPI-SA-Score: undef - spam-scanning disabled X-Scanned-By: CanIt (www . canit . ca) on 128.113.2.2 X-Spam-Status: No, score=0.3 required=5.0 tests=HTML_10_20,HTML_MESSAGE, HTML_TITLE_EMPTY autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net This is a multi-part message in MIME format. --------------040106000109020909090701 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear CCLers and friends, Ino order to remedy a glitch on this end, we have arranged an extention of the OASys submission deadline for CCG Excellence Award materials until Friday, April 15th. As part of the new system, all CCG applicants must submit their materials to the COMP Symposium entitled " *** CCG Excellence Award Graduate Student Research Competition". If you would like to present your material in an appropriate oral symposium, please note that when the application package is submitted to me at brenec)at(rpi.edu. This needs to be done in addition to the OAsys submission process. Here is the text of the original announcement -- Dear Computational Chemistry and Cheminformatics community, The ACS Division of Computers in Chemistry and the Chemical Computing Group (CCG) are pleased to invite applications for the tenth CCG Excellence Award competition. Each award provides up to $1,150 in travel funds, a one year MOE license for the research group, as well as multiple professional networking opportunities for graduate students presenting in a COMP (or COMP co-organized) symposium or poster session at the 230th National ACS Meeting in Washington, D.C on August 28th - Sept 1, 2005. In order to be considered for a CCG Excellence Award, you must submit your talk or poster abstract in the "CCG "category on the ACS OASys website, and then send all of the following items (electronic format is preferred) to me on or before April 11, 2005: (Now April 15th, 2005) 1) An extended (2-page) abstract of your oral or poster presentation. 2) A personal statement about your graduate and post-graduate career goals. 3) A letter of support from your dissertation advisor (this may be sent separately by the advisor). Winners will be announced shortly after the COMP OASys deadline date. See you in Washington, D.C.! Curt Breneman COMP Treasurer Professor of Chemistry and Chemical Biology RPI 110 8th St. Troy, NY 12180 brenec)at(rpi.edu --------------040106000109020909090701 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers and friends,

Ino order to remedy a glitch on this end, we have arranged an extention of the OASys submission deadline for CCG Excellence Award materials until Friday, April 15th. As part of the new system, all CCG applicants must submit their materials to the COMP Symposium entitled " *** CCG Excellence Award Graduate Student Research Competition". If you would like to present your material in an appropriate oral symposium, please note that when the application package is submitted to me at brenec)at(rpi.edu. This needs to be done in addition to the OAsys submission process.

Here is the text of the original announcement --

Dear Computational Chemistry and Cheminformatics community,

The ACS Division of Computers in Chemistry and the Chemical Computing
Group (CCG) are pleased to invite applications for the tenth  CCG
Excellence Award competition. Each award provides up to $1,150 in travel
funds, a one year MOE license for the research group,  as well as
multiple professional networking opportunities for graduate students
presenting in a COMP (or COMP co-organized) symposium or poster session
at the 230th National ACS Meeting in
Washington, D.C on August 28th - Sept 1, 2005.  In order to be
considered for a CCG
Excellence Award, you must submit your talk or poster abstract in the
"CCG "category on the ACS OASys website,
and then send all of the following items (electronic format is
preferred) to
me on or before April 11, 2005: (Now April 15th, 2005)

1) An extended (2-page) abstract of your oral or poster presentation.
2) A personal statement about your graduate and post-graduate career
goals.
3) A letter of support from your dissertation advisor (this may be sent
separately by the advisor).

Winners will be announced shortly after the COMP OASys deadline date.

See you in Washington, D.C.!

Curt Breneman
COMP Treasurer
Professor of Chemistry and Chemical Biology
RPI
110 8th St.

Troy, NY 12180
brenec)at(rpi.edu

--------------040106000109020909090701-- From chemistry-request@ccl.net Mon Apr 11 17:13:58 2005 Received: from web53703.mail.yahoo.com (web53703.mail.yahoo.com [206.190.37.24]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j3BLDti4029553 for ; Mon, 11 Apr 2005 17:13:55 -0400 Received: (qmail 52671 invoked by uid 60001); 11 Apr 2005 21:13:54 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=W9HElwXua6UsmPN0eiXwwLfmmPR3pD6pSTv9HF6Ln1Vme2LPo9xMw34DAbAeVwD/p62dF20bUQDxbRmMM9oZG23oR82eWvkb/4+Io4KGqIxpL4h+Flf3F5BJZLI4EdmlrJW55Rkhl5CVJJdETX23Iz1gU9pFU22QjIqfio+PVvE= ; Message-ID: <20050411211354.52669.qmail!at!web53703.mail.yahoo.com> Received: from [130.18.145.140] by web53703.mail.yahoo.com via HTTP; Mon, 11 Apr 2005 14:13:54 PDT Date: Mon, 11 Apr 2005 14:13:54 -0700 (PDT) From: Delwar Hossain Subject: Request for C80 Fullerene 3D coordinate (Ih symmetry) To: chemistry!at!ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-1949508922-1113254034=:51514" X-Spam-Status: No, score=1.8 required=5.0 tests=DEAR_SOMETHING, DNS_FROM_RFC_ABUSE,FROM_ENDS_IN_NUMS,HTML_40_50,HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net --0-1949508922-1113254034=:51514 Content-Type: text/plain; charset=us-ascii Dear Sir, I would be grateful to you if any one help me giving 3D coordinate of Fullerene C80 (Ih-symmetry) With kind regards, Sincerely yours, Delwar Hossain e-mail: hossaind2004!at!yahoo.com --------------------------------- Do you Yahoo!? Yahoo! Small Business - Try our new resources site! --0-1949508922-1113254034=:51514 Content-Type: text/html; charset=us-ascii

Dear Sir,

I would be grateful to you if any one help me giving 3D coordinate of Fullerene C80 (Ih-symmetry)

With kind regards,

Sincerely yours,

Delwar Hossain

e-mail: hossaind2004!at!yahoo.com

Do you Yahoo!?
Yahoo! Small Business - Try our new resources site! --0-1949508922-1113254034=:51514--