From chemistry-request@server.ccl.net Fri Nov 5 08:07:29 1999 Received: from mail4.nycap.rr.com (mail4-0.nyroc.rr.com [24.92.32.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA22990 for ; Fri, 5 Nov 1999 08:07:29 -0500 Received: from claessen.nycap.rr.com ([24.29.72.27]) by mail4.nycap.rr.com (Post.Office MTA v3.5.3 release 223 ID# 0-59787U250000L250000S0V35) with SMTP id com for ; Fri, 5 Nov 1999 08:03:18 -0500 Reply-To: From: "Rolf Claessen" To: Subject: vapor pressure of organometallic compounds Date: Fri, 5 Nov 1999 08:01:43 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MIMEOLE: Produced By Microsoft MimeOLE V4.72.3612.1700 In-Reply-To: <30B64442E3@virgil.ruc.dk> Importance: Normal Does anyone know more about prediction of vapor pressures of organometallic compounds? Regards, Rolf Claessen From chemistry-request@server.ccl.net Fri Nov 5 10:18:36 1999 Received: from phare.univ-lille2.fr (root@phare.univ-lille2.fr [193.51.138.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA23569 for ; Fri, 5 Nov 1999 10:18:33 -0500 Received: from icpl6 (icpl6.univ-lille2.fr [193.51.138.127]) by phare.univ-lille2.fr (8.8.7/8.8.7) with SMTP id QAA02231 for ; Fri, 5 Nov 1999 16:09:41 +0100 Message-ID: <001301bf279f$aa8fd720$7f8a33c1@icpl6.univ-lille2.fr> From: "Philippe CHAVATTE" To: "CCL" Subject: Receptor-Ligand Complex Date: Fri, 5 Nov 1999 16:08:49 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3612.1700 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3612.1700 How can I obtain a reliability between the AMBER dictionnary charges of a receptor and the AM1 calculated charges of a docked ligand. The receptor-ligand complex will be energy-minimized by Maximin2 with the Tripos force field since the ligand contains a benzothiazolinone heterocycle and I cannot obtain suitable parameters for AMBER 4.1. Any comments were wellcome. Thank you for your help P. CHAVATTE ----------------- Philippe CHAVATTE Institut de Chimie Pharmaceutique Albert Lespagnol BP 83 59006 LILLE CEDEX FRANCE E-Mail : pchavatt@phare.univ-lille2.fr From chemistry-request@server.ccl.net Fri Nov 5 12:12:25 1999 Received: from newcenter.farside.net (newcenter.farside.net [195.110.7.130]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA24034 for ; Fri, 5 Nov 1999 12:12:23 -0500 Received: from firewall.wiley-vch.de ([195.110.10.194]:3845 "HELO firewall.wiley-vch.de") by mail.farside.net with SMTP id <330488-13321>; Fri, 5 Nov 1999 18:06:18 +0100 Received: from wnt009.cc.wiley-vch.de ([195.110.10.199]) by mailrelay.wiley-vch.de (Post.Office MTA v3.5 release 215 ID# 0-0U10L2S100) with SMTP id de for ; Fri, 5 Nov 1999 18:03:36 +0100 Received: by wnt009.cc.wiley-vch.de(Lotus SMTP MTA v4.6.2 (693.3 8-11-1998)) id C1256820.005DE6D6 ; Fri, 5 Nov 1999 18:05:39 +0100 X-Lotus-FromDomain: WILEY From: niskanen@cc.wiley-vch.de To: chemistry@server.ccl.net Message-ID: Date: Fri, 5 Nov 1999 18:05:34 +0100 Subject: Free Access to SpecInfo on the Internet Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Apologies for duplicate postage. Dear List Member Chemical Concepts is launching SpecInfo on the Internet, a new member of SpecInfo Universe product line. The world's largest spectral data collection with over 660 000 NMR, IR and MS spectra can now be accessed by using an Internet browser only. As an introduction to the system, I would like to invite you to a free-of-charge trial for 30 days in November and December 1999. SpecInfo on the Internet features include: ability to read in your experimental data spectrum similarity search zooming and printing of spectra structure drawing structure identity and substructure search search for name, molecular formula or weight ranges prediction of NMR shifts for 13C, 19F, 31P and others estimation of 1H-NMR shifts display of physical data, CAS Registry No, experimental conditions... To find out more and access SpecInfo on the Internet, please visit our home pages at: www.chemicalconcepts.com With best regards Elina Niskanen CCC CCC Elina Niskanen C C Chemical Concepts Tel +49-6201-606 138 C C Boschstrasse 12 Fax +49-6201-606 430 C C D-69469 Weinheim www.chemicalconcepts.com CCC CCC GERMANY niskanen@cc.wiley-vch.de From chemistry-request@server.ccl.net Fri Nov 5 03:25:02 1999 Received: from mtiwmhc05.worldnet.att.net (mtiwmhc05.worldnet.att.net [204.127.131.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA21111 for ; Fri, 5 Nov 1999 03:25:01 -0500 Received: from dell ([12.73.129.107]) by mtiwmhc05.worldnet.att.net (InterMail v03.02.07.07 118-134) with SMTP id <19991105081849.LWOY18017@dell>; Fri, 5 Nov 1999 08:18:49 +0000 Message-Id: <3.0.6.32.19991105001351.009147a0@postoffice.worldnet.att.net> X-Sender: davidgallagher@postoffice.worldnet.att.net (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 05 Nov 1999 00:13:51 -0800 To: "Mikhayl F.Budyka" From: David Gallagher Subject: Fe parameters for MOPAC (PM3) Cc: chemistry@ccl.net In-Reply-To: <38178BE9.42B9@icp.ac.ru> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The new MOPAC 2000 release includes AM1-d, and parameters for transition metals including Fe are available. You can contact Dr. Jerzy M Rudzinski at the address below for more information: FQS Poland Sp. z o.o. ul. Starowislna 13-15 31-038 Krakow, Poland Phone: +48(0)12 429 4345 Fax: +48(0)12 429 6124 jerzy@fqspl.com.pl Regards David Gallagher At 04:34 PM 10/27/99 -0700, Mikhayl F.Budyka wrote: >Dear CCL'ers, > >I am looking for Fe parameters for MOPAC (PM3). > >Thanks in advance. > >M.Budyka > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Fri Nov 5 03:42:24 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA21168 for ; Fri, 5 Nov 1999 03:42:23 -0500 Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id JAA11086; Fri, 5 Nov 1999 09:34:04 +0100 From: Jochen Reply-To: jochen@pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: Arun Venkathanathan , chemistry@ccl.net Subject: Re: 3-D plotting package Date: Mon, 12 Dec 2135 16:01:47 +0100 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: In-Reply-To: MIME-Version: 1.0 Message-Id: <99110509340300.10942@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id DAA21169 >Is there any FREEWARE 3-D plotting package (which runs on MS-Windows or >DOS or Linux platforms) which reads x,y,z data in columns and gives a >surface plot ? Check out gnuplot, latest is v 3.7.1. -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Fri Nov 5 08:28:19 1999 Received: from mtiwmhc02.worldnet.att.net (mtiwmhc02.worldnet.att.net [204.127.131.37]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA23055 for ; Fri, 5 Nov 1999 08:28:19 -0500 Received: from dell ([12.73.130.76]) by mtiwmhc02.worldnet.att.net (InterMail v03.02.07.07 118-134) with SMTP id <19991105132215.LBJH3356@dell>; Fri, 5 Nov 1999 13:22:15 +0000 Message-Id: <3.0.6.32.19991105051346.0090d320@postoffice.worldnet.att.net> X-Sender: davidgallagher@postoffice.worldnet.att.net (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Fri, 05 Nov 1999 05:13:46 -0800 To: Maija Lahtela From: David Gallagher Subject: Mopac6.0 for larger systems Cc: chemistry@ccl.net In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Molecule size is limited in MOPAC 6.0 because it uses static arrays. The latest version of MOPAC2000 dynamically allocates memory and it can handle up to 20,000 atoms by default. It also runs much faster and uses less memory with the new linear scaling algorithms. (e.g. 6 minutes for 1SCF on Crambin (641 atoms) on a 300MHz Pentium II with 64MB RAM). You can get more information from Dr. Jerzy M Rudzinski at FQS Poland Sp. z o.o. ul. Starowislna 13-15 31-038 Krakow, Poland Phone: +48(0)12 429 4345 Fax: +48(0)12 429 6124 jerzy@fqspl.com.pl Regards, David Gallagher At 12:46 PM 10/26/99 +0300, Maija Lahtela wrote: >Dear CCLers, > >We have problems to increase the number of MAXHEV and MAXLIT in order to >use it for larger systems. However, the problems with arrays have >appeared. I would like to if anyone has modified mopac6.0 for larger >systems and how it should be done ? > >Thanks in advance!! > >Yours, > >Maija Lahtela-Kakkonen > >*************************************** >Maija Lahtela-Kakkonen >Researcher >CSC-Center for Scientific Computing >E-MAIL mlahtela@csc.fi >*************************************** =========================================== David A. Gallagher, C. Chem. MOPAC Marketing, Fujitsu Consultant 20570 NW Yoncalla Court Portland, OR 97229, USA. Tel: (1) 503 645 3352 Fax: (1) 503 645 9552 email: dgallagher@fujitsu.com or: davidgallagher@worldnet.att.net =========================================== From chemistry-request@server.ccl.net Fri Nov 5 07:53:56 1999 Received: from mailhost.iitb.ac.in (mailhost.iitb.ac.in [202.54.44.115]) by server.ccl.net (8.8.7/8.8.7) with SMTP id HAA22936 for ; Fri, 5 Nov 1999 07:53:41 -0500 Received: (qmail 23829 invoked from network); 5 Nov 1999 12:01:40 -0000 Received: from ether.chem.iitb.ernet.in (144.16.103.129) by mailhost.iitb.ac.in with SMTP; 5 Nov 1999 12:01:40 -0000 Received: from localhost (arun@localhost) by ether.chem.iitb.ernet.in (8.8.8/8.8.8) with SMTP id QAA02697 for ; Fri, 5 Nov 1999 16:59:37 +0530 (IST) Date: Fri, 5 Nov 1999 16:59:37 +0530 (IST) From: Arun Venkathanathan Reply-To: Arun Venkathanathan To: chemistry@ccl.net Subject: 3D-plotting package Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Thanks to all those who responded to my e-mail regarding the availability of free 3D-plotting packages. Most of the replies which I recieved focussed on gnuplot, and also few other suggested molden, gopenmol etc. I forgot to mention in my previous e-mail that I was using SURFER ( 3D plotting package which reads simple x,y,z data). It did produce excellent surface plots and I was able to compose more than one plot on the same page. I needed the entire plot in a postscript format and unfortunately this option was unavailable in the version of SURFER which I am using. Gnuplot doesn't give good quality 3-D surface plots (I hope I am not wrong). I will deeply appreciate anyone who could recommend me a FREEWARE software package which runs on MS-Windows/DOS/Linux operating systems. Since a lot of publications/papers have 3-D plots, I would like to know the 3-D packages usually used by researchers and also their URL location. Thanks in advance. - Regards Arun Venkatnathan From chemistry-request@server.ccl.net Fri Nov 5 16:35:36 1999 Received: from ice.lanl.gov (ice.lanl.gov [128.165.22.6]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA25182 for ; Fri, 5 Nov 1999 16:35:36 -0500 Received: from localhost (localhost [[UNIX: localhost]]) by ice.lanl.gov (8.9.3/8.9.3) id OAA14399 for chemistry@server.ccl.net; Fri, 5 Nov 1999 14:29:37 -0700 From: Matt Challacombe Reply-To: MChalla@T12.LANL.Gov Organization: Group T-12, Theoretical Chemistry and Molecular Physics To: chemistry@server.ccl.net Date: Fri, 5 Nov 1999 14:24:30 -0700 X-Mailer: KMail [version 1.0.24] Content-Type: text/plain MIME-Version: 1.0 Message-Id: <99110514293601.12897@ice.lanl.gov> Content-Transfer-Encoding: 8bit Hi, Are there collections of subroutines/functions for common density functionals that are reliable (in the sense of implementation) and in the common domain? I do know of the PBE routines. Seems this would be as useful as the PNNL basis set archive. Thanks, Matt +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ + Matt Challacombe, Ph.D. http://www.t12.lanl.gov/~mchalla/ + + Los Alamos National Laboratory email: mchalla@t12.lanl.gov + + Theoretical Division vmail: (505) 698-4112 + + Group T-12, Mail Stop B268 phone: (505) 665-5905 + + Los Alamos, New Mexico 87545 fax: (505) 665-3909 + + + + "The secret to mountain biking is pretty simple. The slower you go + + the more likely it is you'll crash." -- Julie Furtado + +-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+