From gadre@unipune.ernet.in Sat Aug 2 02:14:59 1997 Received: from sangam.ncst.ernet.in for gadre@unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id BAA13890; Sat, 2 Aug 1997 01:21:52 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by sangam.ncst.ernet.in (8.7.5) with SMTP id KAA05501 for ; Sat, 2 Aug 1997 10:35:33 +0530 (GMT+05:30) Received: from unipune.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA07107; Sat, 2 Aug 1997 10:24:26 +0500 Received: by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id KAA04320; Sat, 2 Aug 1997 10:23:04 -0500 (GMT) Date: Sat, 2 Aug 1997 10:23:04 -0500 (GMT) From: gadre@unipune.ernet.in (Prof.Gadre Faculty-Chemistry) Message-Id: <199708021523.KAA04320@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Registration Fees : Extension of Deadline Cc: gadre@unipune.ernet.in Deadline : Extension : Registration Fees for ICCCRE Dear Sirs : The last date of payment of Registration Fees for the conference (US$150 for students and $300 for others ) is now extended to August 31, 1997. This has been done keeping in mind numerous requests for allowing credit card payments. We have so far been unable to accept payment by credit cards. The payment is still to be made made by a Banker's draft drawn on any bank that has a branch in Mumbai (Bombay) payable to "The Registrar, University of Pune(ICCCRE)". The draft should be mailed to Professor S. R. Gadre Department of Chemistry University of Pune Pune-411007. INDIA. We have problems accepting CREDIT CARD payments at this moment. Your co-operation in this matter is solicited. Thanks and looking forward to meet you in Pune in January 1998! Shridhar Gadre, Convenor, XII ICCCRE. From yubofan@guomai.sh.cn Sat Aug 2 10:15:03 1997 Received: from gm-email.guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id KAA14639; Sat, 2 Aug 1997 10:07:31 -0400 (EDT) Received: from ------ ([210.0.0.10]) by gm-email.guomai.sh.cn (8.8.5/8.8.5) with ESMTP id WAA20026 for ; Sat, 2 Aug 1997 22:03:19 +0900 Message-Id: <199708021303.WAA20026@gm-email.guomai.sh.cn> From: "Yubo Fan" To: Subject: Retell me a literature mentioned weeks ago. Date: Sat, 2 Aug 1997 22:03:42 +0800 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain; charset=HZ-GB-2312 Content-Transfer-Encoding: 7bit Hi, I read a message about a literature of interact between benzene molecules. It is an article of J. C. P. or J. P. C. in 1996. My OS was cracked occasionally. I lost this message. If somebody know this message, please email me. Thank you very much. With Best Regards Y. Fan ( @ @ ) .------------------oOOo----(_)----oOOo---------------------------. | Yubo Fan | E-mail: yubofan@guomai.sh.cn | | Organic Synthesis Lab | yubofan@fudan.edu.cn | | Chemistry Department | Phone: 086-21-65492222x4294 | | Fudan University | Fax: 086-21-65341642 | | Shanghai, 200433 .oooO | | | P. R. China ( ) | Oooo. | .-------------------------\ (----( )---------------------------. \_) ) / (_/ From ccl@www.ccl.net Mon Aug 4 07:15:27 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id HAA19928; Mon, 4 Aug 1997 07:12:26 -0400 (EDT) Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by bedrock.ccl.net (8.8.6/950822.1) id HAA20466; Mon, 4 Aug 1997 07:11:59 -0400 (EDT) Received: from kinga.cyf-kr.edu.pl (kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.8.6/8.8.6) with ESMTP id NAA10095 for ; Mon, 4 Aug 1997 13:11:51 +0200 (METDST) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.8.6/8.8.6) id NAA26641 for chemistry@ccl.net; Mon, 4 Aug 1997 13:07:36 +0200 (METDST) From: Marek Skowronek Message-Id: <199708041107.NAA26641@kinga.cyf-kr.edu.pl> Subject: Oxford&Cambridge Data Base To: chemistry@ccl.net Date: Mon, 4 Aug 1997 13:07:36 +0200 (METDST) X-Mailer: ELM [version 2.4ME+ PL32 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters, I should be very grateful if send me some information (www page or something like that) about CAMBRIDGE CRYSTALOGRAPHIC DATA CENTRE , OXFORD DATABASE, or related databases. Thank you in advance Marek Skowronek From shokhen@post.tau.ac.il Mon Aug 4 08:15:28 1997 Received: from post.tau.ac.il for shokhen@post.tau.ac.il by www.ccl.net (8.8.3/950822.1) id HAA19952; Mon, 4 Aug 1997 07:28:36 -0400 (EDT) Received: from etgar.tau.ac.il (etgar.tau.ac.il [132.66.16.7]) by post.tau.ac.il (8.8.5/8.8.4) with ESMTP id OAA20766 for ; Mon, 4 Aug 1997 14:28:34 +0300 (IDT) Received: from localhost (shokhen@localhost) by etgar.tau.ac.il (8.8.5/8.7.3) with SMTP id OAA07108 for ; Mon, 4 Aug 1997 14:28:24 +0300 (IDT) X-Authentication-Warning: etgar.tau.ac.il: shokhen owned process doing -bs Date: Mon, 4 Aug 1997 14:28:24 +0300 (IDT) From: shochen michael To: chemistry@www.ccl.net Subject: Reliability of the solvation models in GAUSSIAN Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters In my current work I need to estimate oxidation potentials for sevelal molecules. In other words, I need to calculate the energy difference between ground state and cation-radical (lowest doublet). I have experimental estimations of the oxidation potentials for some of my compounds in water solution. All of my molecules contain three sulfonic groups (SO3-), which of course are ionized in water. Thus, I have as a ground state anionic species with the charge -3, which do not exist in vacuum as systems with negative orbital enrgies of their HOMO (the oxidized form has the charge -2). Vacuum calculations are irrelevant to my compounds, so I have used a reaction field model implemented in GAUSSIAN-94 to simulate water solution. I have used IPCM model with dielectric constant 80. The level of quantum calculations was B3LYP/6-31G* (my molecules are very big, so I can't use more extensive basis set with diffuse functions). Unfortunately, for several cases I got very big (more than 1 eV) difference between the calculated in my model and experimental values of the oxidation potentials. My question is: How really are reliable the estimations of the solvation effects in the IPCM model? Do somebody know references on examples providing the comparison between theoretical and experimantal estimations of solvation energies, or any physical values, which are dependent on the solvation effects for the IPCM model ? Thank you in advance. Michael ********************************************************* Dr. Michael Shokhen Senior researcher, Department of Biochemistry, G.S.Wise Faculty of Life Sciences, Tel-Aviv University, 69978, Tel-Aviv, Israel. Fax: 972-3-6415053 Email: shokhen@etgar.tau.ac.il ********************************************************* From cdac.ernet.in!gadre@parcom.ernet.in Mon Aug 4 10:15:27 1997 Received: from sangam.ncst.ernet.in for cdac.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.8.3/950822.1) id JAA20527; Mon, 4 Aug 1997 09:54:26 -0400 (EDT) Received: from iucaa (iucaa.ernet.in [144.16.31.4]) by sangam.ncst.ernet.in (8.7.5) with SMTP id TAA08635 for ; Mon, 4 Aug 1997 19:30:15 +0530 (GMT+05:30) Received: from iucaa.iucaa.ernet.in by iucaa (5.65v3.2/SMI-4.1) id AA12011; Mon, 4 Aug 1997 19:18:16 +0500 Received: by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA16480; Mon Aug 4 18:46:52 1997 (GMT + 0530) Date: Mon Aug 4 18:46:52 1997 (GMT + 0530) From: gadre@cdac.ernet.in Message-Id: <9708041316.AA16480@parcom.cdac.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Basis sets for cations Dear Sirs : Could someone provide me with the all electron 6-31G** basis sets for the following cations? Ca2+, K+, Na+, Mn2+, Fe2+ and Zn2+. Thanks in advance. Shridhar Gadre e-mail : gadre@parcom.ernet.in From ccl@www.ccl.net Mon Aug 4 10:21:49 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id JAA20430; Mon, 4 Aug 1997 09:41:08 -0400 (EDT) Received: from theory.tc.cornell.edu for cal@tc.cornell.edu by bedrock.ccl.net (8.8.6/950822.1) id JAA23940; Mon, 4 Aug 1997 09:41:05 -0400 (EDT) Received: from [128.84.181.30] (PANTHER.TC.CORNELL.EDU [128.84.181.30]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id JAA31657; Mon, 4 Aug 1997 09:40:54 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 4 Aug 1997 09:40:58 -0400 To: chemistry@ccl.net From: cal@TC.Cornell.EDU (Linda Callahan) Subject: Symposium Announcement Cc: cal@TC.Cornell.EDU Structural Biology Symposium The Cornell Theory Center (CTC) announces its fifth annual symposium for biomedical scientists. This year's symposium, to be held October 7 and 8 on the Cornell University campus, will highlight research being done in the field of structural biology. The symposium is funded by the National Center for Research Resources at the National Institutes of Health as part of CTC's Parallel Processing Resource for Biomedical Scientists. Among the speakers: Paul Beroza, Scripps Research Institute William Eaton, NIH Robert Jernigan, NIH Andrej Kolinski, Scripps Research Institute Thanasis Panogiotopoulos, Cornell Andrej Sali, Rockefeller Peter Wolynes, University of Illinois Michael Zerner, University of Florida Additional information and registration form can be found at http://www.tc.cornell.edu/Events/Structural.Biology.97/index.html or contact Donna Smith - donna@tc.cornell.edu From peter@cherwell.com Mon Aug 4 12:31:43 1997 Received: from cherwell.com for peter@cherwell.com by www.ccl.net (8.8.3/950822.1) id MAA21580; Mon, 4 Aug 1997 12:10:16 -0400 (EDT) Received: from mersey.cherwell.com by cherwell.com (4.1/SMI-4.1) id AA28892; Mon, 4 Aug 97 17:10:19 BST Message-Id: <3.0.1.32.19970804170807.00815100@cherwell.com> X-Sender: peter@cherwell.com X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Mon, 04 Aug 1997 17:08:07 +0100 To: chemistry@www.ccl.net From: Peter Tebbutt Subject: ChemSymphony version 2.1 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" ChemSymphony version 2.1 Cherwell Scientific Publishing are pleased to announce the release of ChemSymphony version 2.1. This version presents several improvements and modifications on version 2. Improved rendering and perspective Quicker rendering Improved animation The ability to render proteins as ribbons/strands etc. The use of filters to automatically recognise common file formats More fromats used including Gaussian and MOPAC Z-matrix. New graphic interaface for several applets ChemSymphony may be viewed and assessed at our web site at: http://www.chemsymphony.com. These pages include extensive examples, tutorials, ordering and new price information. Peter Tebbutt ----------------------------------------------------------- Peter Tebbutt | e-mail: peter@cherwell.com Development Support | Tel: +44 (0)1865 784812 Cherwell Scientific Publishing| Fax: +44(0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com ----------------------------------------------------------- Check Out ChemSymphony - rated top 1% Java applet by JARS http://www.cherwell.com/chemsymphony ----------------------------------------------------------- From mn1@helix.nih.gov Fri Aug 1 19:14:55 1997 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.8.3/950822.1) id TAA13418; Fri, 1 Aug 1997 19:10:58 -0400 (EDT) Received: (from mn1@localhost) by helix.nih.gov (8.8.5/8.8.5) id TAA12951; Fri, 1 Aug 1997 19:10:58 -0400 (EDT) Date: Fri, 1 Aug 1997 19:10:58 -0400 (EDT) From: "M. Nicklaus" Message-Id: <199708012310.TAA12951@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: Re: Alpha + Linux ? Cc: mn1@helix.nih.gov, choic@gusun.acc.georgetown.edu On Fri, 1 Aug 1997, Cheol Choi wrote: > According to the SPEC benchmark, Dec Alpha seems to be the > fastest processor currently. > And I know some companies are selling Alpha workstations with Linux OS at > very reasonable price. > Is there anyone who has good experience with Alpha + Linux combination? We've had some experience with Alpha + Linux recently, and are going to have more very soon. Has it been good? Yes and no. The Alpha chip is indeed a very fast processor. The new motherboards with the DEC Pyxis chip set promise to be even faster, 600 MHz systems are selling (albeit still quite expensive), and processors with clock rates of 800 MHz and higher are in the pipeline. What's the drawback then? Mostly the software. The Linux for the Alpha (axp-linux) is much less mature and stable than Linux for the x86 type processors. A big problem are the compilers. f2c is plain buggy, and gcc and the linker also have their problems. If you want to know more (probably more than you want to know...) about these technical axp-linux issues, you can follow the discussion on the mailing list axp-list@redhat.com (to subscribe: send e-mail to axp-list-request@redhat.com with 'subscribe' as the subject), or check the newsgroup comp.os.linux.alpha. The software we tested on axp-linux was: CHARMM runs GAMESS runs AMSOL runs Gaussian 94 doesn't compile (see also previous postings on the CCL) When I last checked some of the Web sites on scientific applications for Linux, such as http://SAL.kachinatech.com/Z/2 or http://chpc06.ch.unito.it/chem_linux.html, I counted more than 70 Chemistry/Biology related programs. We sure haven't tested them all, but I'd guess if you get the source code for them, you could give it a shot at compiling them on an Alpha Linux system. If you have access to a Digital Unix system, you can actually compile your program on the DEC system and then run it on the Alpha Linux machine -- the executables are binary compatible (if you use static linking for the libraries). This doesn't always work (didn't work for G94), but we've used this method repeatedly for other programs. The benchmarks we ran showed very nice results indeed. The speedup we saw for various application relative to a Pentium PRO 200 MHz system running under Linux was between 1.5 and 2.2. From the clock rates, you would expect 2.5 (we used a 500 MHz Alpha chip). The advanced chip architecture itself might allow even higher numbers. The reason we havent't seen those numbers (yet) are most likely compiler issues. I can only recommend that you test various compiler options (optimization etc.) if not different compiler to see which gives you the fastest code. The bottom line, from my point of view, is: It's a great platform, but still in its early stages. So, if you like to patch operating system source code, rebuild the kernel, tweak the compilers, and do other system 'hacking' regularly, go for it (...it's not really that bad, but you get my drift). We *are* using such a system to do real comp.chem. work. However, if you want a system that is totally out-of-the-box, runs every known application without a problem, has plenty of stable compilers, etc., then you'd probably want to wait a little bit longer. Marc ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 BETHESDA, MD 20892-4255 USA Fax: (301) 496-5839 http://www.nci.nih.gov/intra/lmch/MCNBIO.HTM Laboratory of Medicinal Chemistry, National Cancer Institute, & Lab. of Structural Biology, Div. of Computer Research and Technology ------------------------------------------------------------------------ From mbskowro@cyf-kr.edu.pl Tue Aug 5 05:15:40 1997 Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by www.ccl.net (8.8.3/950822.1) id EAA25756; Tue, 5 Aug 1997 04:53:14 -0400 (EDT) Received: from kinga.cyf-kr.edu.pl (kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.8.6/8.8.6) with ESMTP id KAA02570 for ; Tue, 5 Aug 1997 10:53:10 +0200 (METDST) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.8.6/8.8.6) id KAA07024 for chemistry@www.ccl.net; Tue, 5 Aug 1997 10:48:51 +0200 (METDST) From: Marek Skowronek Message-Id: <199708050848.KAA07024@kinga.cyf-kr.edu.pl> Subject: Oxford&Cambridge database To: chemistry@www.ccl.net Date: Tue, 5 Aug 1997 10:48:51 +0200 (METDST) X-Mailer: ELM [version 2.4ME+ PL32 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters, I am looking for an information about the Cambridge Crystallographic Data Centre, Oxford database or related crystallographic databases. I should be very grateful for some information. Thank you in advance Marek Skowronek From hillisch@imb-jena.de Tue Aug 5 07:15:42 1997 Received: from guiness.imb-jena.de for hillisch@imb-jena.de by www.ccl.net (8.8.3/950822.1) id GAA26388; Tue, 5 Aug 1997 06:59:26 -0400 (EDT) Received: (from hillisch@localhost) by guiness.imb-jena.de (950413.SGI.8.6.12/950213.SGI.AUTOCF/hsk) id MAA16250; Tue, 5 Aug 1997 12:58:02 +0200 From: "Alexander Hillisch" Message-Id: <9708051258.ZM16248@guiness.imb-jena.de> Date: Tue, 5 Aug 1997 12:58:01 -0600 In-Reply-To: Marek Skowronek "CCL:Oxford&Cambridge database" (Aug 5, 10:48am) References: <199708050848.KAA07024@kinga.cyf-kr.edu.pl> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Marek Skowronek Subject: Re: CCL:Oxford&Cambridge database Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi Marek! Have a look at: http://www.ccdc.cam.ac.uk/ for the Cambridge Structural Database System! Best regrads, Alex -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Alexander Hillisch _/ _/ Institute of Molecular Biotechnology _/ _/ Department of Molecular Biology _/ _/ Beutenbergstrasse 11 Phone: +49-3641-65-6203 _/ _/ D-07745 Jena Fax: +49-3641-65-6210 _/ _/ GERMANY Email: hillisch@imb-jena.de _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ "And all this science I don't understand it's just my job five _/ _/ days a week..." _/ _/ Elton John - Rocket man _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From msj@fskru5.hre.hydro.com Tue Aug 5 08:15:41 1997 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id IAA26768; Tue, 5 Aug 1997 08:06:25 -0400 (EDT) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id PAA21795; Tue, 5 Aug 1997 15:05:22 +0200 From: "Merethe Sjovoll" Message-Id: <9708051505.ZM21793@fskru5.hre.hydro.com> Date: Tue, 5 Aug 1997 15:05:21 -0600 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: crystal structures of CuCl and CuCl2 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello everyone, could somebody who has access to a structural database (f.ex. ICSD) find a free moment to look up the crystal structures of CuCl, CuCl2 and Cu2ClO ? best regards Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ******************************************************** From gmercier@mail.med.upenn.edu Tue Aug 5 09:15:40 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id IAA26836; Tue, 5 Aug 1997 08:21:00 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.6/8.8.5) id IAA00028 for chemistry@www.ccl.net; Tue, 5 Aug 1997 08:21:00 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199708051221.IAA00028@mail.med.upenn.edu> Subject: Rasmol & Geometry Queries To: chemistry@www.ccl.net Date: Tue, 5 Aug 1997 08:21:00 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! I wonder if Rasmol has the functionality to query bond lengths, angles, and dihedral angles. I have looked in the doc with no success. You can select atoms within a given radius, but can you select ij and request rij, etc. ? This functionality is not there. Along the line of viewers, does Moil View run in a Linux (PPro) box with opengl? Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From mauro@carbon.foodsci.unibo.it Tue Aug 5 10:15:42 1997 Received: from carbon.foodsci.unibo.it for mauro@carbon.foodsci.unibo.it by www.ccl.net (8.8.3/950822.1) id JAA27232; Tue, 5 Aug 1997 09:56:37 -0400 (EDT) Received: from localhost (mauro@localhost) by carbon.foodsci.unibo.it (8.7.5/8.7.3) with SMTP id PAA23194 for ; Tue, 5 Aug 1997 15:55:15 +0200 Date: Tue, 5 Aug 1997 15:55:13 +0200 (MET DST) From: "Mauro A. Cremonini" To: chemistry@www.ccl.net Subject: Re: CCL:Rasmol & Geometry Queries In-Reply-To: <199708051221.IAA00028@mail.med.upenn.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 5 Aug 1997, Gustavo A. Mercier Jr wrote: > Hi! > > I wonder if Rasmol has the functionality to query bond lengths, > angles, and dihedral angles. I have looked in the doc with no > success. You can select atoms within a given radius, but can you > select ij and request rij, etc. ? This functionality is not there. > > Along the line of viewers, does Moil View run in a Linux (PPro) box > with opengl? > > Thanks! > > Somebody told me that there is an hidden function somewhere in the program, but unfortunately I don't remember where... I use the program XmMol which I found useful. It is free and runs under linux, but you have to ask permission to download it to: tuffery@urbb.jussieu.fr hope it helps, Mauro ============================================ Mauro Andrea Cremonini, PhD Food Science and Technology Laboratory University of Bologna Via Ravennate 1020 - Cesena - Italy FAX:+39.547.382348 e-mail: mauro@carbon.foodsci.unibo.it 73 de IK4QIX ============================================ From govindan@chet.medc.umn.edu Tue Aug 5 11:15:44 1997 Received: from chet.medc.umn.edu for govindan@chet.medc.umn.edu by www.ccl.net (8.8.3/950822.1) id LAA27834; Tue, 5 Aug 1997 11:13:58 -0400 (EDT) Received: (from govindan@localhost) by chet.medc.umn.edu (8.8.5/8.8.5) id KAA20429 for CHEMISTRY@www.ccl.net; Tue, 5 Aug 1997 10:13:57 -0500 (CDT) From: Govindan Subramanian Message-Id: <199708051513.KAA20429@chet.medc.umn.edu> Subject: force constants for furan, thiophene and pyrole To: CHEMISTRY@www.ccl.net Date: Tue, 5 Aug 1997 10:13:55 -0500 (CDT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hai CCL'ers Could anyone help me in finding the experimentally assigned force constants for the five-membered heterocycles, Furan, Thiophene and Pyrole. Any references to comparison with theoretical calculations are most welcome. By the way, is there any freeware that interprets/assigns the characteristic normal-mode (as to whether it is a C-C or a C-H stretching or C-C-X bending, wagging etc.) from gaussian outputs. I will summarise the responses if there is sufficient interest. Thanks. -subramanian.g From matthieu.buchs@unifr.ch Tue Aug 5 11:23:00 1997 Received: from swifr9 for matthieu.buchs@unifr.ch by www.ccl.net (8.8.3/950822.1) id LAA27797; Tue, 5 Aug 1997 11:06:29 -0400 (EDT) Received: from UFPER6.UNIFR.CH by swifr9 with SMTP (PP); Tue, 5 Aug 1997 17:05:39 +0200 Received: from sgich2 by UFPER6.UNIFR.CH via Pony Express SMTP with TCP (v8.1.1-dmr001); Tue, 5 Aug 97 17:05:12 MET Sender: mbuchs@sgich2 Message-ID: <33E74E62.41C6@unifr.ch> Date: Tue, 05 Aug 1997 18:01:38 +0200 From: Matthieu Buchs X-Mailer: Mozilla 3.01Gold (X11; I; IRIX 5.3 IP20) MIME-Version: 1.0 To: Marek Skowronek CC: CHEMISTRY@www.ccl.net Subject: Re: CCL:Oxford&Cambridge Data Base References: <199708041107.NAA26641@kinga.cyf-kr.edu.pl> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Marek Skowronek wrote: > > Dear Netters, > > I should be very grateful if send me some information (www page or > something like that) about CAMBRIDGE CRYSTALOGRAPHIC DATA CENTRE , OXFORD > DATABASE, or related databases. > > Thank you in advance > Marek Skowronek > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- Hi Marek, You can also have a look to the following place >http://www.oxmol.com/ for the Oxford Molecular Group Best regards, Matthieu ------------------------------ Matthieu Buchs Department of Inorganic Chemistry University of Fribourg (Switzerland) Perolles Tel: ++41 26 300 87 49 Fax: ++41 26 300 97 38 mailto:Matthieu.Buchs@unifr.ch From cramer@pollux.chem.umn.edu Tue Aug 5 11:27:35 1997 Received: from pollux.chem.umn.edu for cramer@pollux.chem.umn.edu by www.ccl.net (8.8.3/950822.1) id LAA27791; Tue, 5 Aug 1997 11:05:19 -0400 (EDT) Received: by pollux.chem.umn.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id KAA23374; Tue, 5 Aug 1997 10:04:52 -0500 From: cramer@pollux.chem.umn.edu (Christopher Cramer) Message-Id: <199708051504.KAA23374@pollux.chem.umn.edu> Subject: Re: CCL:Reliability of the solvation models in GAUSSIAN To: shokhen@post.tau.ac.il (shochen michael) Date: Tue, 5 Aug 1997 10:04:51 -0500 (CDT) Cc: CHEMISTRY@www.ccl.net In-Reply-To: from "shochen michael" at Aug 4, 97 02:28:24 pm X-Mailer: ELM [version 2.4 PL25] Content-Type: text Michael, Re: CCL post on reliability of IPCM models in G94 for trianion/dianion solvation free energies I would expect IPCM to do very poorly indeed for a trianion. The philosophy of IPCM is to define a continuum cavity boundary using an isodensity surface, and the developers have done some work illustrating this prescription to give "reasonable" cavities (there's no unique way to decide what the cavity SHOULD be) for neutrals. In the case of polyanions, however, one might have to go quite far from the molecule to reach the required isodensity threshhold, in which case the cavity volume will be too large and the solvation energy too small. You might be getting lucky, however, since you aren't using diffuse functions, so the density can't spread out too far. A separate problem is the so-called charge penetration phenomenon. The PCM approach, unlike generalized Born or multipole expansion, only accounts for the charge density inside the continuum boundary. This leads to the remarkably unphysical problem (if not corrected for -- as far as I know G94 applies no correction) that the solvation free energy of an anion begins to DECREASE with decreasing cavity volume at some point because the charge enclosed by the boundary is decreasing (the Born formula says solvation free energy is proportional to the square of the charge and inversely proportional to the cavity radius for a sphere, recall). So, in a trianion, more density will be outside the cavity than for your dianion (say, perhaps, leading to actual solvated charges of -2.8 and -1.86 or so) and given the large electrostatic solvation free energies associated with multiply charged systems, errors on the order of 1 eV would not be at all surprising. Tomasi has spent a lot of effort addressing the charge penetration problem in the Pisa group's various implementations of PCM (which use fixed cavity boundaries, incidentally, typically employing a union of spheres having radii of atomic van der Waals radius times 1.2), and Klamt has recently mixed ideas from multipole expansion into his COSMO modification of PCM in order to deal with this too. As for your question of benchmarking of the IPCM model against experiment, such an effort would be difficult to carry out. The IPCM model accounts only for the electrostatic component of solvation, but for neutral molecules, non-electrostatic solvation components may be considerably larger or of the same magnitude as the electrostatics, so errors would be difficult to assign (the electrostatic component is not a physical observable). For ions, on the other hand, the electrostatic component should dominate, but now the experiment is rather hard to do, and there are few data against which to compare (perhaps twenty-five or so solid aqueous free energies of solvation and another fifteen with non-trivial error bars--substantially fewer data in any individual organic solvent). Chris > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 cramer@pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer From hoffmann@cartan.gmd.de Tue Aug 5 12:15:45 1997 Received: from mail.gmd.de for hoffmann@cartan.gmd.de by www.ccl.net (8.8.3/950822.1) id LAA27969; Tue, 5 Aug 1997 11:28:23 -0400 (EDT) Received: from boyer by mail.gmd.de with SMTP id AA28974 (5.67b8/IDA-1.5 for ); Tue, 5 Aug 1997 17:28:21 +0200 Received: by boyer id AA03768 (5.67b/IDA-1.5 for chemistry@www.ccl.net); Tue, 5 Aug 1997 17:28:21 +0200 From: Daniel Hoffmann Message-Id: <199708051528.AA03768@boyer> Subject: rasmol: distances, angles, dihedrals To: chemistry@www.ccl.net Date: Tue, 5 Aug 1997 17:28:20 +0200 (MET DST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text On Tue, 5 Aug 1997, Gustavo A. Mercier Jr wrote: > I wonder if Rasmol has the functionality to query bond lengths, > angles, and dihedral angles. I have looked in the doc with no > success. You can select atoms within a given radius, but can you > select ij and request rij, etc. ? This functionality is not there. Try rasmol commands "set picking distance", "set picking angle", and "set picking torsion" and then click at two, three, or four atoms, resp. Daniel -- Daniel Hoffmann, GMD-SCAI, Schloss Birlinghoven, D-53754 St.Augustin, Germany Fax +49 (0) 2241 14-2656 Phone +49 (0) 2241 14-2795 Email Daniel.Hoffmann@GMD.DE WWW http://www.gmd.de/SCAI/people/hoffmann.html From baker@terminator.chem.uiowa.edu Tue Aug 5 12:18:27 1997 Received: from ns-mx.uiowa.edu for baker@terminator.chem.uiowa.edu by www.ccl.net (8.8.3/950822.1) id LAA28131; Tue, 5 Aug 1997 11:52:40 -0400 (EDT) Received: from terminator.chem.uiowa.edu (terminator.chem.uiowa.edu [128.255.69.76]) by ns-mx.uiowa.edu (8.8.5/8.8.5) with SMTP id KAA34316 for <@ns-mx.uiowa.edu:chemistry@www.ccl.net>; Tue, 5 Aug 1997 10:52:34 -0500 Received: by terminator.chem.uiowa.edu (940816.SGI.8.6.9/940406.SGI) id KAA18610; Tue, 5 Aug 1997 10:53:37 -0700 Date: Tue, 5 Aug 1997 10:53:35 -0700 (PDT) From: "Nathan A. Baker" To: CCL Subject: G94 DFT SCF Convergence Problems... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi -- I'm using the BPW91 method with the 6-31G basis set to evaluate the single point energy of ~30 atoms surrounded by 10 point charges. I've turned off the symmetry (the system was already C1 point group anyway) to avoid re-orientation of the molecule with respect to the point charges. Without the point charges, the calculation takes 12 min of Power Challenge time. Upon adding the point charges, I was unable to reach SCF convergence within the allotted 64 cycles. I added the SCF=QC option, and received a "Spurious integrated density" error. I added the recommended "Int=FineGrid" and "SCF=NoVarAcc". This resulted in a eror indicating the necessary memory was unavailable. I added the Link 0 line, "%Mem=250MB" and once again had convergence problems (after a much longer wait). Finally, I used: #BPW91/6-31G SCF=(VShift,QC) Stable=Opt NOSYMM Charge and after waiting 5 hours for what was once a 12 min. calculation, killed it. I don't understand the problems that are occurring. Basically, these charges just add a few more terms to the potential energy function, but don't add any more basis functions, right? If anyone has any ideas on this problem, I'd be very appreciative. I would like to continue to use the BPW91 method to keep things consistent with other calculations I've done. Thanks! ----------------------------------------------- Nathan Baker * baker@terminator.chem.uiowa.edu HELP! MY TYPEWRITER IS BROKEN! -- E. E. CUMMINGS ----------------------------------------------- From bruno@antas.agraria.uniss.it Tue Aug 5 12:20:46 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id LAA28087; Tue, 5 Aug 1997 11:46:50 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Tue, 05 Aug 97 17:48:00 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA51787; Tue, 5 Aug 97 17:46:57 +0200 Date: Tue, 5 Aug 1997 17:46:00 +0100 (NFT) From: "Dr. Bruno Manunza" To: "Gustavo A. Mercier Jr" Cc: chemistry@www.ccl.net Subject: Re: CCL:Rasmol & Geometry Queries In-Reply-To: <199708051221.IAA00028@mail.med.upenn.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 5 Aug 1997, Gustavo A. Mercier Jr wrote: > Hi! > > I wonder if Rasmol has the functionality to query bond lengths, > angles, and dihedral angles. I have looked in the doc with no > success. You can select atoms within a given radius, but can you > select ij and request rij, etc. ? This functionality is not there. > > Along the line of viewers, does Moil View run in a Linux (PPro) box > with opengl? > > Thanks! > Dear Gustavo, you may try the Berkeley version of RasMol, it just do what you are looking for. Berkeley-enhanced RasMol-2.6-ucb-beta for Windows/Mac/unix can load up to 5 molecules at once and move them independently! Provided by the RasMol enhancement project at the MultiCHEM Facility at the University of California, Berkeley. Caution: UCB-RasMol does not run most RasMol scripts (at least on Windows, due to a bug) and may not yet support stereo. Get 'plain' RasMol above for scripts or stereo. to get it go to http://mc2.cchem.berkeley.edu/Rasmol/v2.6/ I have no idea about Moil View and linux with opengl but if I remember well Moil View do not work with opengl but it rather need GL with suitable graphic hardware. Hope it helps regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From stephen_andruski@fmc.com Tue Aug 5 13:15:45 1997 Received: from igw.fmc.com for stephen_andruski@fmc.com by www.ccl.net (8.8.3/950822.1) id MAA28754; Tue, 5 Aug 1997 12:53:01 -0400 (EDT) Received: by igw.fmc.com id AA21849 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Tue, 5 Aug 1997 11:53:00 -0500 Message-Id: <199708051653.AA21849@igw.fmc.com> Received: by igw.fmc.com (Internal Mail Agent-1); Tue, 5 Aug 1997 11:53:00 -0500 Mime-Version: 1.0 Date: Tue, 5 Aug 1997 12:47:25 -0500 From: stephen_andruski@fmc.com (STEPHEN ANDRUSKI) Subject: Re:RASMol and Geometry Queries To: chemistry@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: cc:Mail note part There is an enhanced version of RASMol from a group at the Univ. of California, Berkeley. The URL that I have is: http://hydrogen.cchem.berkeley.edu:8080/Rasmol/ although the last time I tried to access the site all I got was an error message. This UCB enhanced version of RASMol allows you to do geometry queries and also lets you load up to five molecules at one time and move them independently. Good luck. Dr. Stephen W. Andruski FMC Corporation stephen_andruski@fmc.com From intsim.com!haun@news.cts.com Tue Aug 5 14:15:44 1997 Received: from mailhub.cts.com for intsim.com!haun@news.cts.com by www.ccl.net (8.8.3/950822.1) id NAA29040; Tue, 5 Aug 1997 13:19:54 -0400 (EDT) Received: from donews.cts.com(really [192.188.72.21]) by mailhub.cts.com via smail with smtp id for ; Tue, 5 Aug 97 10:18:55 -0700 (PDT) (Smail-3.1.92 1996-Mar-19 #3 built 1996-Apr-21) Received: from intsim.com by donews.cts.com with uucp (Smail3.1.29.1 #5) id m0wvnG3-00004MC; Tue, 5 Aug 97 10:18 PDT Received: from topi.intsim.com by zebra.intsim.com via SMTP (931110.SGI/930416.SGI.AUTO) for chemistry@www.ccl.net id AA05792; Tue, 5 Aug 97 09:18:50 -0700 Message-Id: <2.2.32.19970805162301.00688d74@zebra.intsim.com> X-Sender: haun@zebra.intsim.com X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 05 Aug 1997 09:23:01 -0700 To: "Mauro A. Cremonini" From: Dan Haun Subject: Re: CCL:Rasmol & Geometry Queries Cc: chemistry@www.ccl.net Hi all, You can also use SCULPT which allows you to click onto an atom and gives you the distances between 2 atoms, the angle between 3 atoms and measures dihedrals between 4 atoms. It si not free but there are free trial copies, as well as reasonable prices forthe academics. Check it out http:// www.instim.com. At 03:55 PM 8/5/97 +0200, Mauro A. Cremonini wrote: >On Tue, 5 Aug 1997, Gustavo A. Mercier Jr wrote: > >> Hi! >> >> I wonder if Rasmol has the functionality to query bond lengths, >> angles, and dihedral angles. I have looked in the doc with no >> success. You can select atoms within a given radius, but can you >> select ij and request rij, etc. ? This functionality is not there. >> >> Along the line of viewers, does Moil View run in a Linux (PPro) box >> with opengl? >> >> Thanks! >> >> > >Somebody told me that there is an hidden function somewhere in the >program, but unfortunately I don't remember where... >I use the program XmMol which I found useful. It is free and runs under >linux, but you have to >ask permission to download it to: > >tuffery@urbb.jussieu.fr > >hope it helps, >Mauro > > >============================================ >Mauro Andrea Cremonini, PhD >Food Science and Technology Laboratory >University of Bologna >Via Ravennate 1020 - Cesena - Italy >FAX:+39.547.382348 >e-mail: mauro@carbon.foodsci.unibo.it >73 de IK4QIX >============================================ > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: mauro@carbon.foodsci.unibo.it >-- Original Sender From: Address: mauro@carbon.foodsci.unibo.it >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > Daniel P. Haun Tel: (619) 658-9462 Interactive Simulations Inc. Toll Free: (888) 272-8578 5330 Carroll Canyon Rd. Email: haun@intsim.com San Diego, CA 92121 Fax: (619) 658-9463 Web site http://www.intsim.com From baker@terminator.chem.uiowa.edu Tue Aug 5 14:18:32 1997 Received: from ns-mx.uiowa.edu for baker@terminator.chem.uiowa.edu by www.ccl.net (8.8.3/950822.1) id NAA29185; Tue, 5 Aug 1997 13:39:42 -0400 (EDT) Received: from terminator.chem.uiowa.edu (terminator.chem.uiowa.edu [128.255.69.76]) by ns-mx.uiowa.edu (8.8.5/8.8.5) with SMTP id MAA11526 for <@ns-mx.uiowa.edu:chemistry@www.ccl.net>; Tue, 5 Aug 1997 12:39:42 -0500 Received: by terminator.chem.uiowa.edu (940816.SGI.8.6.9/940406.SGI) id MAA19336; Tue, 5 Aug 1997 12:40:45 -0700 Date: Tue, 5 Aug 1997 12:40:45 -0700 (PDT) From: "Nathan A. Baker" To: CCL Subject: CCL:G:G94 DFT SCF Convergence Problems... (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sorry to post again so soon, but I should have included in my original post that HF calculations with the point charges (~10) work fine, but DFT methods take much longer with convergence problems. Thanks again! ----------------------------------------------- Nathan Baker * baker@terminator.chem.uiowa.edu HELP! MY TYPEWRITER IS BROKEN! -- E. E. CUMMINGS ----------------------------------------------- ---------- Forwarded message ---------- Date: Tue, 5 Aug 1997 10:53:35 -0700 (PDT) From: Nathan A. Baker To: CCL Subject: CCL:G:G94 DFT SCF Convergence Problems... Hi -- I'm using the BPW91 method with the 6-31G basis set to evaluate the single point energy of ~30 atoms surrounded by 10 point charges. I've turned off the symmetry (the system was already C1 point group anyway) to avoid re-orientation of the molecule with respect to the point charges. Without the point charges, the calculation takes 12 min of Power Challenge time. Upon adding the point charges, I was unable to reach SCF convergence within the allotted 64 cycles. I added the SCF=QC option, and received a "Spurious integrated density" error. I added the recommended "Int=FineGrid" and "SCF=NoVarAcc". This resulted in a eror indicating the necessary memory was unavailable. I added the Link 0 line, "%Mem=250MB" and once again had convergence problems (after a much longer wait). Finally, I used: #BPW91/6-31G SCF=(VShift,QC) Stable=Opt NOSYMM Charge and after waiting 5 hours for what was once a 12 min. calculation, killed it. I don't understand the problems that are occurring. Basically, these charges just add a few more terms to the potential energy function, but don't add any more basis functions, right? If anyone has any ideas on this problem, I'd be very appreciative. I would like to continue to use the BPW91 method to keep things consistent with other calculations I've done. Thanks! ----------------------------------------------- Nathan Baker * baker@terminator.chem.uiowa.edu HELP! MY TYPEWRITER IS BROKEN! -- E. E. CUMMINGS ----------------------------------------------- -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: baker@terminator.chem.uiowa.edu -- Original Sender From: Address: baker@terminator.chem.uiowa.edu CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html From mcgsw@nwu.edu Tue Aug 5 19:15:45 1997 Received: from relay.acns.nwu.edu for mcgsw@nwu.edu by www.ccl.net (8.8.3/950822.1) id TAA00876; Tue, 5 Aug 1997 19:05:08 -0400 (EDT) Received: from model.pharm.nwu.edu (model.pharm.nwu.edu [165.124.103.62]) by relay.acns.nwu.edu with SMTP (8.7.6/8.7.1) id SAA28701; Tue, 5 Aug 1997 18:05:09 -0500 (CDT) Received: from localhost by model.pharm.nwu.edu via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id QAA20004; Tue, 5 Aug 1997 16:11:33 -0700 Date: Tue, 5 Aug 1997 16:11:30 -0700 (CDT) From: Scott Weston X-Sender: mcgsw@model.pharm.nwu.edu To: STEPHEN ANDRUSKI cc: chemistry@www.ccl.net Subject: Re: CCL:RASMol and Geometry Queries In-Reply-To: <199708051653.AA21849@igw.fmc.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The current URL for UCB Enhanced Rasmol appears to be: http://mc2.cchem.berkeley.edu/Rasmol/ Hope this helps, gsw ================================================================================ Scott Weston, R.Ph., Ph.D. Phone: (312) 503-0080 Postdoctoral Research Associate FAX: (312) 503-5349 Shoichet Laboratory Email: mcgsw@nwu.edu Dept. of Molecular Pharmacology and Biological Chemistry "My definition of leadership Northwestern University Medical School is translating vision into 303 E. Chicago Avenue - S215 reality" Chicago, IL 60611-3008 ---T. Grentz ================================================================================ On Tue, 5 Aug 1997, STEPHEN ANDRUSKI wrote: > There is an enhanced version of RASMol from a group at the Univ. of > California, Berkeley. The URL that I have is: > > http://hydrogen.cchem.berkeley.edu:8080/Rasmol/ > > although the last time I tried to access the site all I got was an > error message. > > This UCB enhanced version of RASMol allows you to do geometry queries > and also lets you load up to five molecules at one time and move them > independently. > > Good luck. > > Dr. Stephen W. Andruski > FMC Corporation > stephen_andruski@fmc.com > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: stephen_andruski@fmc.com > -- Original Sender From: Address: stephen_andruski@fmc.com > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >