From chemistry-request@ccl.net Fri May 6 09:00:27 2005 Received: from swip.net (mailfe04.swip.net [212.247.154.97]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j46D0GQa000363 for ; Fri, 6 May 2005 09:00:20 -0400 X-T2-Posting-ID: nmfk1yHqiShCY778n5co/A== Received: from [213.103.139.240] (HELO avdemo.tiscalinet.ch) by mailfe04.swip.net (CommuniGate Pro SMTP 4.3c5) with ESMTP id 359424341 for chemistry :: ccl.net; Fri, 06 May 2005 15:00:09 +0200 Message-Id: <5.0.2.1.0.20050506145855.00abce50 :: mail.tiscalinet.ch> X-Sender: barry.hardy :: mail.tiscalinet.ch X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Fri, 06 May 2005 14:59:23 +0200 To: chemistry :: ccl.net From: Barry Hardy Subject: Quantum Biochemistry activities and meetings Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_82943471==_.ALT" X-Spam-Status: No, score=2.0 required=5.0 tests=DNS_FROM_RFC_ABUSE, DNS_FROM_RFC_POST,HTML_10_20,HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --=====================_82943471==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Activities of the eCheminfo Quantum Biochemistry interest group are now located at http://echeminfo.colayer.net/COMTY_quantum Upcoming activities include a Web conference (opening May 9), and sessions at the eCheminfo Autumn InterAction meetings in Philadelphia, US (October 11-13) and Basel, Switzerland (November 8-10) Web-based conference session, May 2005 Applications of Quantum Mechanics in Computational Biochemistry, co-chaired by Alessandro Curioni (IBM Zurich) and Lance Westerhoff (QuantumBio) Invited seminars available for discussion: Determination of the protonation states of the key aspartates in beta-Secretase through QM/MM X-ray structure refinement, Ning Yu (Pennsylvania State University) Computational Studies of Protein-Ligand and Protein-Solvent Interactions, Kaushik Raha (UCSF) Computational Biochemistry, Alessandro Curioni (IBM Zurich) Quantum Mechanics for Drug Discovery, Lance Westerhoff & Ken Merz (QuantumBio) Analysing enzyme activity and specificity by QM/MM modelling, Adrian Mulholland (University of Bristol) Simulations of phosphoryl transfer reactions using new hybrid quantum mechanical/molecular mechanical methods, Darrin York (University of Minnesota) Towards quantum mechanical force fields for biomolecules, Richard Bryce (University of Manchester) The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions, Harald Lanig (Erlangen University) Note: 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 on Monday, 24 May, 12.00 EDT. eCheminfo InterAction Meeting Session, Philadelphia, 12 October 2005 New Developments in Biophysical Applications of Quantum Mechanics chaired by Ken Merz and Lance Westerhoff (QuantumBio) eCheminfo 2005 InterAction Meeting, 11-13 October 2005, Philadelphia, USA Updates loaded at http://echeminfo.colayer.net/COMTY_program Other Sessions: * Virtual Screening, Docking & Scoring, chaired by Max Cummings (Johnson & Johnson) * Web-based Services in Drug Discovery, chaired by Marc Nicklaus (National Institutes of Health) * Protein Folding, Misfolding & Aggregation: Applications to Disease, chaired by Nikolay V. Dokholyan (University of North Carolina) * Simulation of Membranes & Ion Channels, co-chaired by Richard Pastor (FDA) and Michael Klein (University of Pennsylvania) eCheminfo InterAction Meeting Session, Basel, 9 November 2005 Computational Biochemistry chaired by Alessandro Curioni (IBM Zurich) eCheminfo 2005 InterAction Meeting, 8-10 November 2005, Basel, Switzerland Updates loaded at http://echeminfo.colayer.net/COMTY_program Other Sessions: * Web-based Services in Drug Discovery, chaired by Kim Henrick (European Bioinformatics Institute) * Fluid Flow in Nanopores, chaired by Nick Quirke (Imperial College London) * Applications of Machine Learning & Graph Mining in Drug Discovery, chaired by Stefan Kramer (Technische Universitaet Muenchen) * Protein Folding and Dynamics, chaired by Wilfred van Gunsteren (ETH-Zurich) Posters All registrants for the above sessions are eligible to submit a Conference Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site. Electronic poster and discussion sessions will be scheduled to take place at both the US and European InterAction Meetings. Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Conference Posters can be presented as HTML, pdf, Powerpoint or Word documents. Access Access to all eCheminfo facilities and seminars on the website, either past or occurring at any session in 2005, including the Autumn meetings in Philadelphia and Basel, requires the completion of an eCheminfo membership through the website or by contacting Nicki Douglas (nicki.douglas :: douglasconnect.com) Barry Hardy eCheminfo Community of Practice Manager SignUp for program updates, membership or meeting registration on the eCheminfo CoP website: http://eCheminfo.com/ eCheminfo Blog: http://barryhardy.blogs.com/cheminfostream/ Barry Hardy, PhD Douglas Connect, Switzerland +41 61 851 0170 (office) www.douglasconnect.com --=====================_82943471==_.ALT Content-Type: text/html; charset="us-ascii"
Activities of the eCheminfo Quantum Biochemistry interest group are now located at http://echeminfo.colayer.net/COMTY_quantum
Upcoming activities include a Web conference (opening May 9), and sessions at the eCheminfo Autumn InterAction meetings in Philadelphia, US (October 11-13) and Basel, Switzerland (November 8-10)

Web-based conference session, May 2005
Applications of Quantum Mechanics in Computational Biochemistry, co-chaired by Alessandro Curioni (IBM Zurich) and Lance Westerhoff (QuantumBio)

Invited seminars available for discussion:
Determination of the protonation states of the key aspartates in beta-Secretase through QM/MM X-ray structure refinement, Ning Yu (Pennsylvania State University)
Computational Studies of Protein-Ligand and Protein-Solvent Interactions, Kaushik Raha (UCSF)
Computational Biochemistry, Alessandro Curioni (IBM Zurich)
Quantum Mechanics for Drug Discovery, Lance Westerhoff & Ken Merz (QuantumBio)
Analysing enzyme activity and specificity by QM/MM modelling, Adrian Mulholland (University of Bristol)
Simulations of phosphoryl transfer reactions using new hybrid quantum mechanical/molecular mechanical methods, Darrin York (University of Minnesota)
Towards quantum mechanical force fields for biomolecules, Richard Bryce (University of Manchester)
The application of QM/MM techniques to model enzyme mechanisms and protein-ligand interactions, Harald Lanig (Erlangen University)

Note: 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 on Monday, 24 May, 12.00 EDT.

eCheminfo InterAction Meeting Session, Philadelphia, 12 October 2005
New Developments in Biophysical Applications of Quantum Mechanics
chaired by Ken Merz and Lance Westerhoff (QuantumBio)
eCheminfo 2005 InterAction Meeting, 11-13 October 2005, Philadelphia, USA
Updates loaded at http://echeminfo.colayer.net/COMTY_program

Other Sessions:
* Virtual Screening, Docking & Scoring, chaired by Max Cummings (Johnson & Johnson)
* Web-based Services in Drug Discovery, chaired by Marc Nicklaus (National Institutes of Health)
* Protein Folding, Misfolding & Aggregation: Applications to Disease, chaired by Nikolay V. Dokholyan (University of North Carolina)
* Simulation of Membranes & Ion Channels, co-chaired by Richard Pastor (FDA) and Michael Klein (University of Pennsylvania)

eCheminfo InterAction Meeting Session, Basel, 9 November 2005
Computational Biochemistry
chaired by Alessandro Curioni (IBM Zurich)
eCheminfo 2005 InterAction Meeting, 8-10 November 2005, Basel, Switzerland
Updates loaded at http://echeminfo.colayer.net/COMTY_program

Other Sessions:
* Web-based Services in Drug Discovery, chaired by Kim Henrick (European Bioinformatics Institute)
* Fluid Flow in Nanopores, chaired by Nick Quirke (Imperial College London)
* Applications of Machine Learning & Graph Mining in Drug Discovery, chaired by Stefan Kramer (Technische Universitaet Muenchen)
* Protein Folding and Dynamics, chaired by Wilfred van Gunsteren (ETH-Zurich)

Posters
All registrants for the above sessions are eligible to submit a Conference Poster. Attendees may view and discuss the Posters and leave messages for the authors on the Web site. Electronic poster and discussion sessions will be scheduled to take place at both the US and European InterAction Meetings.

Poster Abstracts (of ca. 300 words) with Title, Institution, Authors and Contact Information should be submitted for consideration to echeminfo at douglasconnect.com Conference Posters can be presented as HTML, pdf, Powerpoint or Word documents.

Access
Access to all eCheminfo facilities and seminars on the website, either past or occurring at any session in 2005, including the Autumn meetings in Philadelphia and Basel, requires the completion of an eCheminfo membership through the website or by contacting Nicki Douglas (nicki.douglas :: douglasconnect.com)

Barry Hardy
eCheminfo Community of Practice Manager

SignUp for program updates, membership or meeting registration on the eCheminfo CoP website: http://eCheminfo.com/

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

Barry Hardy, PhD
Douglas Connect, Switzerland
+41 61 851 0170 (office)
www.douglasconnect.com
--=====================_82943471==_.ALT-- From chemistry-request@ccl.net Fri May 6 11:36:16 2005 Received: from europa.telenet-ops.be (europa.telenet-ops.be [195.130.132.60]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j46FaBQ1010153 for ; Fri, 6 May 2005 11:36:12 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by europa.telenet-ops.be (Postfix) with SMTP id F3D4E1982EB for ; Fri, 6 May 2005 16:36:45 +0200 (MEST) Received: from splashing.agr.kuleuven.ac.be (d54C3D2E3.access.telenet.be [84.195.210.227]) by europa.telenet-ops.be (Postfix) with ESMTP id B256A198363 for ; Fri, 6 May 2005 16:36:45 +0200 (MEST) Message-Id: <6.1.2.0.2.20050506163222.02443960 _(a)_ mail.ulyssis.org> X-Sender: u0043641 _(a)_ u0043641.kuleuven.be (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.1.2.0 Date: Fri, 06 May 2005 16:36:39 +0200 To: chemistry _(a)_ ccl.net From: eric breynaert Subject: How to get bond stretching and bending force constants from gaussian freq calculation Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_23078194==.ALT" X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO,HTML_30_40, HTML_MESSAGE autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net --=====================_23078194==.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable Dear all, Is it possible to get bond stretching and bending force constants from a=20 gaussian freq calculation? Thanks, Eric --------- * Eric Breynaert * Labo voor Collo=EFdchemie * Departement Interfasechemie * K.U.Leuven * Kasteelpark Arenberg 23 * B-3001 Leuven * BELGIUM * * Tel: +3216321457 * Fax: +3216321998 --------- =20 --=====================_23078194==.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all,

Is it possible to get bond stretching and bending force constants from a gaussian freq calculation?

Thanks,

Eric

--------- * Eric Breynaert * Labo voor Collo=EFdchemie * Departement Interfasechemie * K.U.Leuven * Kasteelpark Arenberg 23 * B-3001 Leuven * BELGIUM * * Tel: +3216321457 * Fax: +3216321998 --------- --=====================_23078194==.ALT-- From chemistry-request@ccl.net Fri May 6 15:37:07 2005 Received: from tiziano.phys.washington.edu (tiziano.phys.washington.edu [128.95.93.135]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j46Jb4LA024316 for ; Fri, 6 May 2005 15:37:05 -0400 Received: from tiziano.phys.washington.edu (localhost.localdomain [127.0.0.1]) by tiziano.phys.washington.edu (8.12.11/8.12.11) with ESMTP id j46IKgQC031252; Fri, 6 May 2005 11:20:42 -0700 Received: from localhost (fer@localhost) by tiziano.phys.washington.edu (8.12.11/8.12.11/Submit) with ESMTP id j46IKgDk031248; Fri, 6 May 2005 11:20:42 -0700 Date: Fri, 6 May 2005 11:20:42 -0700 (PDT) From: "Fernando D. Vila" To: eric breynaert cc: chemistry !! ccl.net Subject: Re: CCL:How to get bond stretching and bending force constants from gaussian freq calculation In-Reply-To: <6.1.2.0.2.20050506163222.02443960 !! mail.ulyssis.org> Message-ID: References: <6.1.2.0.2.20050506163222.02443960 !! mail.ulyssis.org> MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="1602258781-46967469-1115403642=:29127" X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. --1602258781-46967469-1115403642=:29127 Content-Type: TEXT/PLAIN; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8BIT I would be very interested in the answers you get. Regards, Fer. On Fri, 6 May 2005, eric breynaert wrote: > Dear all, > > Is it possible to get bond stretching and bending force constants from a > gaussian freq calculation? > > Thanks, > > Eric > > --------- > * Eric Breynaert > * Labo voor Colloodchemie > * Departement Interfasechemie > * K.U.Leuven > * Kasteelpark Arenberg 23 > * B-3001 Leuven > * BELGIUM > * > * Tel: +3216321457 > * Fax: +3216321998 > --------- Ubi dubium ibi libertas. ******************************************************************************* Fernando D. Vila Voice (206)543-9697 Department of Physics Fax (206)685-0635 University of Washington E-mail fdv !! u.washington.edu Seattle, WA 98195, USA WWW http://faculty.washington.edu/fdv ******************************************************************************* --1602258781-46967469-1115403642=:29127-- From chemistry-request@ccl.net Fri May 6 12:46:21 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j46GkJWJ015251 for ; Fri, 6 May 2005 12:46:20 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j46GkJlg015250 for chemistry !! ccl.net; Fri, 6 May 2005 12:46:19 -0400 Date: Fri, 6 May 2005 12:46:19 -0400 Message-Id: <200505061646.j46GkJlg015250 !! server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request !! ccl.net using -f From: "Gonalo, , Justino" To: chemistry !! ccl.net X-Web-Message-Number: 050506123414-13842 Subject: W:mopac93 /mopac7 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 hello everyone, i'm having some troubles using mopac 7 under linux for some ovgf calculations. it seems that mopac simply won't run when ovgf come into play, and people here say its a porting problem (?). i was wondering if someone has the old mopac93 version for windows so i could try it under windows? thanks, Gonalo Justino goncalo.justino(at)zmail.pt From chemistry-request@ccl.net Fri May 6 17:39:16 2005 Received: from utpb.edu (gusher.utpb.edu [204.158.145.8]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j46Ld7Zd028431 for ; Fri, 6 May 2005 17:39:09 -0400 Received: from gusher.utpb.edu(204.158.145.8) by webshield.utpb.edu via smtp id 28a5_f5109cb2_be7f_11d9_8af2_0030482414ed; Fri, 06 May 2005 22:41:17 +0000 (UTC) Received: from PC11411 ([204.158.147.49]) by utpb.edu with SMTP for CHEMISTRY () ccl.net; Fri, 6 May 2005 15:39:04 -0500 Message-ID: <02fd01c5527b$a78fa070$31939ecc@PC11411> Reply-To: "Kyle Beran" From: "Kyle Beran" To: Subject: CCL: LC matrix Date: Fri, 6 May 2005 15:38:54 -0500 Organization: The University of Texas of the Permian Basin MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_02FA_01C55251.B58B48C0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 X-Spam-Status: No, score=0.0 required=5.0 tests=HTML_60_70,HTML_MESSAGE 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_000_02FA_01C55251.B58B48C0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleagues: I am looking for a software package (Gaussian, ADF, Spartan, etc.) that = can address the interactions between imbedded molecules (dyes in = particular) and the liquid crystal matrix structure. =20 Best Regards, Kyle Dr. Kyle A. Beran UTPB-Chemistry Odessa, TX 79762 PH: (432)552-2238 FAX: (432)552-2236 beran_k () utpb.edu ------=_NextPart_000_02FA_01C55251.B58B48C0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Colleagues:

I am looking for a software package = (Gaussian, ADF,=20 Spartan, etc.) that can address the interactions between imbedded = molecules=20 (dyes in particular) and the liquid crystal matrix = structure. =20 Best Regards, Kyle Dr. Kyle A. = Beran UTPB-Chemistry Odessa,=20 TX 79762 PH: (432)552-2238 FAX: = (432)552-2236 beran_k () utpb.edu= ------=_NextPart_000_02FA_01C55251.B58B48C0--