From chemistry-request@server.ccl.net Mon Dec 4 02:44:28 2000 Received: from newmail.DKFZ-Heidelberg.DE (newmail.inet.dkfz-heidelberg.de [193.174.53.39]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA17113 for ; Mon, 4 Dec 2000 02:44:28 -0500 Received: from DKFZ-heidelberg.de (vishnu.inet.dkfz-heidelberg.de [193.174.62.115]) by newmail.DKFZ-Heidelberg.DE (8.9.3/8.9.3/DKFZ-8.9.3) with ESMTP id IAA24231 for ; Mon, 4 Dec 2000 08:42:19 +0100 (MET) Message-ID: <3A2B4ACE.45C4754F@DKFZ-heidelberg.de> Date: Mon, 04 Dec 2000 08:42:06 +0100 From: Chaitanya Athale Organization: DKFZ-Heidelberg X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chem computing Subject: Multi-particle Diffusion- viscosity based Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCLers, My question: Does anybody have an idea of a set of implementations, available on th net for "Random-Walk Multi-particle Diffusion as a function of viscosity" preferably in 3D. this is for the purpose of diffusion of macromolecules in fluids, with a rigid boundary. Cheers, Chaitanya -- Chaitanya Athale Email: c.athale@DKFZ-heidelberg.de Research Group Web-page: http://www.iwr.uni-heidelberg.de/iwr/bioinf/ From chemistry-request@server.ccl.net Mon Dec 4 07:05:41 2000 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA19348 for ; Mon, 4 Dec 2000 07:05:40 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id NAA14605 for ; Mon, 4 Dec 2000 13:05:28 +0100 (MET) Date: Mon, 4 Dec 2000 13:05:28 +0100 (MET) Message-Id: <200012041205.NAA14605@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: Two specific questions about absorption spectra Hi, I'm trying to convolute a line spectrum using a Voigt bandshape. I know that it is a convolution of a Gaussian and a Lorentzian bandshape but I don't know in what ratio. What is the normal fwhm to use to convolute these spectra in the case of organic conjugated molecules ? Hope that someone give me some references or help ! Thanks in advance .. I will summarize if requested .. Sergiusz ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Mon Dec 4 09:05:15 2000 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA19826 for ; Mon, 4 Dec 2000 09:05:15 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id PAA17052; Mon, 4 Dec 2000 15:05:00 +0100 (MET) Date: Mon, 4 Dec 2000 15:05:00 +0100 (MET) Message-Id: <200012041405.PAA17052@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: Wolfgang Roth From: sergiusz kwasniewski Subject: Re: CCL:Two specific questions about absorption spectra Cc: chemistry@ccl.net Hi, I'm not considering fluorescence for the moment. I'm interested in UV/Vis absorption spectroscopy for electron excitations (where the energy is measured in nm). The thing is the choice of the bandwidth. I would like to know the difference between the bandwidth with and without vibronic coupling. If you would know some references about this I would definitely appreciate it. Thanks Sergiusz At 02:01 PM 12/4/00 +0000, Wolfgang Roth wrote: >Hello Sergiusz, > >>I'm trying to convolute a line spectrum using a Voigt bandshape. I know that >>it is a convolution of a Gaussian and a Lorentzian bandshape but I don't know >>in what ratio. >> >>What is the normal fwhm to use to convolute these spectra in the case of >>organic conjugated molecules ? > >What sort of spectroscopy are you interested in? Bandwidth might be as >small as 50 to 100 MHz if you consider High Resolution laser induced >fluorescence of e.g. phenol in a molecular beam (see > Giel Berden, Leo Meerts and Michael Schmitt, Karl Kleinermanns, high >resolution UV spectroscopy of Phenol > and the hydrogen bonded Phenol/water cluster, J. Chem. Phys. 104 >(1996) 972 ). > >Regards >Wolfgang ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Mon Dec 4 09:42:12 2000 Received: from power.curtin.edu.au (root@power.curtin.edu.au [134.7.118.91]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA19987 for ; Mon, 4 Dec 2000 09:42:10 -0500 Received: from [192.168.50.100] (col52.columba.uwa.edu.au [130.95.222.52]) by power.curtin.edu.au (8.9.3/8.9.3) with ESMTP id WAA16511; Mon, 4 Dec 2000 22:31:19 +0800 Mime-Version: 1.0 X-Sender: andrew@power.curtin.edu.au (Unverified) Message-Id: In-Reply-To: <3A2A8B5B.FE4A1644@lundbeck.com> References: <3A2A8B5B.FE4A1644@lundbeck.com> Date: Mon, 4 Dec 2000 22:40:56 +0800 To: Torleif alternative account , chemistry@ccl.net From: Andrew Rohl Subject: Re: CCL:Digest: Java molecule display and modelling tools. Content-Type: multipart/alternative; boundary="============_-1236181628==_ma============" --============_-1236181628==_ma============ Content-Type: text/plain; charset="us-ascii" ; format="flowed" >Greetings, > >I thank for all the great responses I got on my query and I have >compiled a list of molecule display and modelling applications on: Jan, There is a program with lots of features and quite a few rough edges called B. You can find it at http://www.scripps.edu/~nwhite/Biomer/ I have tried to contact the author Neill White (according to the source code) but have not received any response. I was wondering if anyone on CCL knows of Neill's whereabouts Andrew -- ------------------------------------------------------------------------------ Andrew Rohl Email: A.Rohl@curtin.edu.au Senior Lecturer in Computational Chemistry School of Applied Chemistry Phone: +61 8 9266 7317 (Office) Curtin University of Technology +61 8 9266 3780 (Lab) PO Box U 1987 Perth, 6845 FAX: +61 8 9266 2300 WESTERN AUSTRALIA WWW: http://chemistry.curtin.edu.au/staff/alr ------------------------------------------------------------------------------ --============_-1236181628==_ma============ Content-Type: text/html; charset="us-ascii" Re: CCL:Digest: Java molecule display and modelling to
Greetings,
I thank for all the great responses I got on my query and I have compiled a list of molecule display and modelling applications on:
Jan,

There is a program with lots of features and quite a few rough edges called B. You can find it at http://www.scripps.edu/~nwhite/Biomer/ I have tried to contact the author Neill White (according to the source code)  but have not received any response. I was wondering if anyone on CCL knows of Neill's whereabouts

  Andrew
--
------------------------------------------------------------------------------
Andrew Rohl                                    Email: A.Rohl@curtin.edu.au
Senior Lecturer in Computational Chemistry
School of Applied Chemistry                    Phone: +61 8 9266 7317 (Office)
Curtin University of Technology                       +61 8 9266 3780 (Lab)
PO Box U 1987                        
Perth, 6845                                    FAX:   +61 8 9266 2300 
WESTERN AUSTRALIA

WWW:  http://chemistry.curtin.edu.au/staff/alr
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--============_-1236181628==_ma============-- From chemistry-request@server.ccl.net Mon Dec 4 15:00:08 2000 Received: from popserver.chealth.com (smtpmail.cambridgehealth.com [140.239.39.130] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA21424 for ; Mon, 4 Dec 2000 15:00:07 -0500 Received: by popserver.chealth.com from localhost (router,SLMail V3.2); Mon, 04 Dec 2000 15:04:35 -0500 Received: by popserver.chealth.com from wendy-h (140.239.39.184::mail daemon; unverified,SLMail V3.2); Mon, 04 Dec 2000 15:04:34 -0500 Message-Id: <4.1.20001204105725.0097dd90@140.239.39.130> X-Sender: whori@140.239.39.130 X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Mon, 04 Dec 2000 14:56:56 -0500 To: chemistry@ccl.net From: "Wendy Hori" Subject: 1st Call 5th Annual Chemoinformatics Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-SLUIDL: 9B4491BC-C49811D4-86570010-5A9B17A2 Scientists who are at the cutting edge of modern chemoinformatics and combinatorial chemistry are encouraged to submit a title and abstract for review by the Scientific Advisory Committee. Please also include a 3-5 sentence summary suitable for inclusion in the program brochure, should your abstract be chosen for an oral presentation. The 5th Annual Chemoinformatics meeting is being held as part of Cambridge Healthtech Institute's 8th Annual HTT EXPO, which also includes the High-Throughput Screening & Technologies and Genomic Drug Discovery meetings-June 11-13, 2001, Philadelphia, PA. Please submit all proposals and inquiries to Wendy Hori at the information listed below. Thank you. Wendy Hori Phone: 617-630-1382 Director of Programming Fax: 617-630-1325 Cambridge Healthtech Institute Email: whori@chealth.com 1037 Chestnut St. Newton Upper Falls, MA 02464 Check out our website! www.healthtech.com