From chemistry-request@ccl.net Mon May 23 23:39:17 2005 Received: from webshield-01.med.umich.edu (host-16.subnet-17.med.umich.edu [141.214.17.16]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j4O3dEEA026985 for ; Mon, 23 May 2005 23:39:15 -0400 Received: from (141.214.93.150) by webshield-01.med.umich.edu via smtp id 4ae2_ce556f2e_cbbf_11d9_8697_0002b3c90089; Mon, 23 May 2005 15:21:04 -0400 (EDT) Received: from gwia-02-MTA by med-gwia-02a.med.umich.edu with Novell_GroupWise; Mon, 23 May 2005 15:02:31 -0400 Message-Id: X-Mailer: Novell GroupWise Internet Agent 6.5.2 Date: Mon, 23 May 2005 15:02:19 -0400 From: "Xueliang Fang" To: Subject: CHMIS-C database is publicly available Dear CCLers, We are glad to announce the Comprehensive Herbal Medicine Information System for Cancer is now publicly available at http://sw16.im.med.umich.edu/chmis-c. Best regards, Xueliang Fang xueliang _()_ umich.edu From chemistry-request@ccl.net Tue May 24 15:08:56 2005 Received: from smtp814.mail.sc5.yahoo.com (smtp814.mail.sc5.yahoo.com [66.163.170.84]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j4OJ8qnj026796 for ; Tue, 24 May 2005 15:08:52 -0400 Received: from unknown (HELO ?192.168.123.122?) (sdchawla@68.123.122.206 with plain) by smtp814.mail.sc5.yahoo.com with SMTP; 24 May 2005 18:08:52 -0000 Message-ID: <42936E1E.9000906 !=! seascapelearning.com> Date: Tue, 24 May 2005 11:10:38 -0700 From: Kalpana User-Agent: Mozilla/5.0 (Macintosh; U; PPC Mac OS X Mach-O; en-US; rv:1.7.2) Gecko/20040804 Netscape/7.2 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry !=! ccl.net Subject: CCL: Introducing Chemistry Software Outsourcing Center in Bangalore! Content-Type: multipart/alternative; boundary="------------090603040704090801080308" X-Spam-Status: No, score=0.1 required=5.0 tests=HTML_30_40,HTML_MESSAGE, HTML_TITLE_EMPTY autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multi-part message in MIME format. --------------090603040704090801080308 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hullo! We wish to introduce our software outsourcing center in Bangalore-India amed at custom chemistry software projects. We can undertake the following kinds of projects: * Custom Applications Development * Implementation of numeric and scientific algorithms * Porting of Legacy code * Creating web or windows/Linux interfaces for new or existing applications * Graphics and Visualization<> * <>Integration of existing applications * Maintenance * <>Software Quality Assurance * Scientific Validation * Data and systems Integration * Data/Application conversions Software development expertise: * Object Oriented Design * Structured Programming Environments * GUI development * Graphics and Visualization * Design of computer based learning solutions We have deep expertise in chemistry software oriented applications and can offer high quality, high value software services. Please visit us at http://www.seascapelearning.com/ . We look fwd to hearing from you and exploring possibilities of adding value to your efforts. Sincerely Kalpana Krishnaswami Seascape - Bangalore --------------090603040704090801080308 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hullo!

We wish to introduce our software outsourcing center in Bangalore-India amed at custom chemistry software projects.

We can undertake the following kinds of projects:
  • Custom Applications Development
  • Implementation of numeric and scientific algorithms
  • Porting of Legacy code
  • Creating web or windows/Linux  interfaces for new or existing applications
  • Graphics and Visualization<>
  • <>Integration of  existing applications
  • Maintenance
    • <>
  • Software Quality Assurance
  • Scientific Validation
  • Data and systems Integration
  • Data/Application conversions
Software development expertise:
  • Object Oriented  Design
  • Structured Programming Environments
  • GUI development
  • Graphics and Visualization
  • Design of computer based learning solutions
We have deep expertise in chemistry software oriented applications and can offer high quality, high value software services. Please visit us at http://www.seascapelearning.com/ . We look fwd to hearing from you and exploring possibilities of adding value to your efforts.

Sincerely

Kalpana Krishnaswami
Seascape - Bangalore

--------------090603040704090801080308-- From chemistry-request@ccl.net Tue May 24 12:32:34 2005 Received: from mail3.sun.ac.za (mail3.sun.ac.za [146.232.64.13]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4OGWSdP021932 for ; Tue, 24 May 2005 12:32:30 -0400 Received: from stbex08.stb.sun.ac.za ([146.232.20.108] helo=STBEVS04.stb.sun.ac.za) by mail3.sun.ac.za with esmtp (Exim 4.34) id 1DacKQ-0003Jp-7T for chemistry !=! ccl.net; Tue, 24 May 2005 18:32:26 +0200 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C5607E.2B82CEBA" X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0 Subject: CCL:Charges and ONIOM in g03 Date: Tue, 24 May 2005 18:32:26 +0200 Message-ID: <211FDB3BAA26EA4782DC2DA769DC0A840716B4 !=! STBEVS04.stb.sun.ac.za> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: CCL:Charges and ONIOM in g03 Thread-Index: AcVgfitZlzO1GjeGSti9x8QCCGZ3Ww== X-Priority: 1 Priority: Urgent Importance: high From: "Crous Werner " To: X-Spam-Status: No, score=0.1 required=5.0 tests=HTML_MESSAGE,X_PRIORITY_HIGH autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This is a multi-part message in MIME format. ------_=_NextPart_001_01C5607E.2B82CEBA Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable Dear CCLers =20 I am new to ONIOM. I just have one question. Is it possible to use QM charges from the high system in the calculation of the real system in g03? I know one can use embedded charges, but that is the other way around. If I specify ONIOM(......)=3DMK does this mean that the QM = charges are used for the MM layer's calculation? I will appreciate any help. Thank you. =20 Werner Crous =20 =20 =20 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Werner Crous MSc. student Department of Chemistry and Polymer Science University of Stellenbosch Tel. +27 218083779 Cell. +27 824093822 Email:wcrous !=! sun.ac.za ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~=20 =20 =20 ------_=_NextPart_001_01C5607E.2B82CEBA Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: quoted-printable

Dear CCLers

 

I am new to ONIOM. I just have one question. Is it = possible to use QM charges from the high system in the calculation of the real = system in g03? I know one can use embedded charges, but that is the other way = around. If I specify ONIOM(……)=3DMK does this mean that the QM charges = are used for the MM layer’s calculation? I will appreciate any help. Thank = you.

 

Werner Crous

 

 

 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Werner = Crous

MSc. student

Department of Chemistry and Polymer Science

University of Stellenbosch

Tel. +27  = 218083779

Cell. +27 = 824093822

Email:wcrous !=! sun.ac.za=

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 

 

 

------_=_NextPart_001_01C5607E.2B82CEBA-- From chemistry-request@ccl.net Tue May 24 17:10:08 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4OLA6UK031316 for ; Tue, 24 May 2005 17:10:06 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j4OLA6P5031315 for chemistry_at_ccl.net; Tue, 24 May 2005 17:10:06 -0400 Date: Tue, 24 May 2005 17:10:06 -0400 Message-Id: <200505242110.j4OLA6P5031315_at_server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request_at_ccl.net using -f From: "Doo-Sik, , Ahn" To: chemistry_at_ccl.net X-Web-Message-Number: 050524032701-2860 Subject: W:solvent defining in PCM model X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi all~ I am calculating the reaction coordinate in solution. For this work, I used Gaussian98 software packages. In Gaussian, we can choose some pre-defned solvent for calculation of solvation energy. However, I want to use the non-defined solvent for this, such as t-butyl alcohol. I couldn't find the solution in Gaussian reference mannual and IOps reference since there are many internal parameters not allowing the change. Please let me know the solution. Alternatively, I really appreciate who recommends the other software to solve the problem.