From me00007@cc.uoi.gr Thu Apr 3 03:33:38 1997 Received: from cc.uoi.gr for me00007@cc.uoi.gr by www.ccl.net (8.8.3/950822.1) id DAA26661; Thu, 3 Apr 1997 03:14:39 -0500 (EST) Received: from persefoni.cc.uoi.gr (persefoni.cc.uoi.gr [193.92.4.148]) by cc.uoi.gr (8.8.4/8.8.3) with ESMTP id MAA15360 for ; Thu, 3 Apr 1997 12:17:26 +0200 (GMT+0200) Message-ID: <334214FB.293F@cc.uoi.gr> Date: Wed, 02 Apr 1997 11:12:43 +0300 From: Nikos Kourkoumelis X-Mailer: Mozilla 4.0b2 (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Fixing coordinates X-Priority: 3 (Normal) Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=iso-8859-7 Dear colleagues, does anyone know how to fix two atoms on an axis (e.g. x-axis) translating cartesians coordinates of the whole molecule (containing more than 3 atoms). I am using babel to convert from one input format to another and I have the above problem on translating the coordinates. Thank you in advance, Nick Kourkoumelis University of Ioannina - Greece e-mail: me00007@cc.uoi.gr From chpajt@bath.ac.uk Thu Apr 3 05:33:37 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id EAA27175; Thu, 3 Apr 1997 04:59:34 -0500 (EST) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Thu, 3 Apr 1997 10:59:23 +0100 Date: Thu, 3 Apr 1997 10:59:17 +0100 (BST) From: A J Turner To: Nikos Kourkoumelis cc: chemistry@www.ccl.net Subject: Re: CCL:Fixing coordinates In-Reply-To: <334214FB.293F@cc.uoi.gr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! This can be done using xmol. Read in structure Write out as Mopac input Read in as mopac input Write out as xyz Now you have you fixed structure with atoms 1 and 2 on the x axis. If you require other atoms than 1 and 2, then use the transform function in xmol. Best wishes Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From eslone@patriot.net Thu Apr 3 08:33:40 1997 Received: from jefferson.patriot.net for eslone@patriot.net by www.ccl.net (8.8.3/950822.1) id HAA27739; Thu, 3 Apr 1997 07:36:14 -0500 (EST) Received: from eric (th-0-6.patriot.net [206.151.9.15]) by jefferson.patriot.net (8.7.4/8.7.3) with SMTP id HAA27830 for ; Thu, 3 Apr 1997 07:34:40 -0500 Message-ID: <3343A478.71E8@patriot.net> Date: Thu, 03 Apr 1997 07:37:12 -0500 From: "J. Eric Slone" Reply-To: eslone@patriot.net Organization: Scientific Consulting Services X-Mailer: Mozilla 3.0Gold (Win95; U) MIME-Version: 1.0 To: Computational Chemistry List Subject: Chemical Databases Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi: I'm looking to compile some resources of chemical data and if you have a database of chemicals you've assembled (even a few hundred for in-house use) that you'd like included, send me an email. Anything and everything is welcomed!! Thanks, Eric ___________________________________________________________________ J. Eric Slone Scientific Consulting Services 5500 Holmes Run Parkway, Suite 501 Alexandria, Virginia 22304-2851 Phone: (703) 461-7078 mailto:eslone@patriot.net Fax: (703) 751-6639 http://www.patriot.net/users/eslone ___________________________________________________________________ From g-recht@chem.nwu.edu Thu Apr 3 10:33:40 1997 Received: from mercury.chem.nwu.edu for g-recht@chem.nwu.edu by www.ccl.net (8.8.3/950822.1) id JAA28441; Thu, 3 Apr 1997 09:52:05 -0500 (EST) Received: by mercury.chem.nwu.edu (AIX 3.2/UCB 5.64/4.03) id AA31603; Thu, 3 Apr 1997 08:52:07 -0600 From: g-recht@chem.nwu.edu (Gregory Rechtsteiner) Message-Id: <9704031452.AA31603@mercury.chem.nwu.edu> Subject: gas simulations To: chemistry@www.ccl.net Date: Thu, 3 Apr 1997 08:52:07 -0600 (CST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hello: I was wondering if anyone knows of a program that simulates viscous (laminar) gas flows in tubes, through aperatures, etc. I appreciate any and all suggestions and comments. Greg Rechtsteiner P.S. To those who asked me to send them a summary of Alpha benchmarks, comparisons, etc., I have only received one comparison list which I will send out by the end of the week. Thank you for your patience. From david.decorte@unifr.ch Thu Apr 3 11:33:42 1997 Received: from swifr9 for david.decorte@unifr.ch by www.ccl.net (8.8.3/950822.1) id KAA28770; Thu, 3 Apr 1997 10:41:50 -0500 (EST) Received: from UFPER6.UNIFR.CH by swifr9 with SMTP (PP); Thu, 3 Apr 1997 17:40:28 +0200 Received: from sgich3.unifr.ch by UFPER6.UNIFR.CH via Pony Express SMTP with TCP (v8.1.1-dmr001); Thu, 3 Apr 97 17:40:03 MET Sender: decorte@sgich3.unifr.ch Message-ID: <3343DD20.41C6@unifr.ch> Date: Thu, 03 Apr 1997 17:38:56 +0100 From: David De Corte Organization: Universite de Fribourg X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Gaussian94 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I've got a small g94 problem. When doing a Scan=Opt calculation, the calculation stops after the first optimisation and does not perform a scan....No error messages are listed... Does anybody know how to prevent this problem? Kind regards, David -- David De Corte Institute of Inorganic Chemistry Tel: 0041-26-300.87.52(49) University Fribourg Fax: 0041-26-300.97.38 CH-1700 Switzerland mailto:David.Decorte@unifr.ch http://www.unifr.ch/ From elewars@alchemy.chem.utoronto.ca Thu Apr 3 11:40:11 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id LAA29656; Thu, 3 Apr 1997 11:32:35 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id LAA15225 for chemistry@www.ccl.net; Thu, 3 Apr 1997 11:32:32 -0500 (EST) Date: Thu, 3 Apr 1997 11:32:32 -0500 (EST) From: "E. Lewars" Message-Id: <199704031632.LAA15225@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: HYDROGEN BONDS 1997 April 3 In response to a question by V. Divi about H-bonding computations on biomolecules: If you want trends rather than reliable absolute numbers, semiempirical or 3-21G ab initio calcs _may_ be adequate. PM3 may be better than AM1 for H-bonds. Also, look in the lit for applications of DFT to H-boding if you have access to DFT--its faster than comparable MP2 calcs. Some refs: H bonds relevant to biomolecules, semiemp and ab in: J Comp Chem 13 (1992) 1151 Modelling H-bonds and other weak bonds: Chem Rev 88 (1988) 871 6-31G* basis works well: J Org Chem 59 (1994) 803 Semiemp and ab in: J Org Chem 60 (1995) 1626 ====== E. Lewars ==================== From itsigeln@chem.ucsd.edu Thu Apr 3 13:33:42 1997 Received: from mailbox2.ucsd.edu for itsigeln@chem.ucsd.edu by www.ccl.net (8.8.3/950822.1) id MAA00331; Thu, 3 Apr 1997 12:42:43 -0500 (EST) Received: from checfs2 (checfs2.ucsd.edu [132.239.73.6]) by mailbox2.ucsd.edu (8.8.5/8.6.9) with SMTP id JAA28821 for ; Thu, 3 Apr 1997 09:42:42 -0800 (PST) Received: from chemod0-enet.ucsd.edu by checfs2 (SMI-8.6/UCSDPSEUDO.4) id JAA01613 for ; Thu, 3 Apr 1997 09:42:40 -0800 Received: by chemod0-enet.ucsd.edu (951211.SGI.8.6.12.PATCH1502) id JAA16520; Thu, 3 Apr 1997 09:46:48 -0800 Date: Thu, 3 Apr 1997 09:46:48 -0800 From: itsigeln@chem.ucsd.edu (Igor Tsigelny) Message-Id: <199704031746.JAA16520@chemod0-enet.ucsd.edu> To: CHEMISTRY@www.ccl.net Subject: cAMP Hi Everybody, I need the charges distribution on cAMP calculated by Gaussian or similar program. If somebody dit that and can send me the file I can use it in my model. Igor ------------------------------------------------ IGOR TSIGELNY Ph.D. University of California, San Diego itsigeln@ucsd.edu From GOVENDEM@che.und.ac.za Thu Apr 3 14:33:43 1997 Received: from Raven.und.ac.za for GOVENDEM@che.und.ac.za by www.ccl.net (8.8.3/950822.1) id NAA00917; Thu, 3 Apr 1997 13:54:41 -0500 (EST) Received: from che.und.ac.za (ChemFS1.ChE.und.ac.za [146.230.128.46]) by Raven.und.ac.za (8.8.3/8.7.3) with ESMTP id UAA26559 for ; Thu, 3 Apr 1997 20:53:20 +0200 (SAT) Received: from CHEMENG/SpoolDir by che.und.ac.za (Mercury 1.21); 3 Apr 97 20:53:20 +0200 Received: from SpoolDir by CHEMENG (Mercury 1.21); 3 Apr 97 20:53:14 +0200 From: "M.Govender" Organization: University of Natal - Durban To: chemistry@www.ccl.net Date: Thu, 3 Apr 1997 20:53:08 SAST Subject: RE: Temperature Calculations X-Confirm-Reading-To: "M.Govender" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: Dear Netters, I am interested in obtaining Rotational and Vibrational temperature calculations on spherical top molecules. Can anyone provide any info as to what programs are available?... Many Thanks Magan ______________________________________________________________________ M.G. Govender Centre for Theoretical, Computational Chemistry and Vibrational Spectrscopy. Dept of Chemistry & Applied Chemistry University of Natal Private Bag x10 Dalbridge Durban South Africa Phone: +27 - 31 - 2601102 email : govendem@che.und.ac.za govendem@lourie.und.ac.za govendem@hoopoe.und.ac.za oo^o0ooo ooo0ooo ooo0ooo ______________________________________________________________________ From duanx@Picard.ml.wpafb.af.mil Thu Apr 3 15:33:43 1997 Received: from nsrhost.ml.wpafb.af.mil for duanx@Picard.ml.wpafb.af.mil by www.ccl.net (8.8.3/950822.1) id PAA01465; Thu, 3 Apr 1997 15:02:37 -0500 (EST) Received: from Picard.ml.wpafb.af.mil by nsrhost.ml.wpafb.af.mil with SMTP (1.39.111.2/16.2) id AA066467557; Thu, 3 Apr 1997 14:59:17 -0500 Received: by Picard.ml.wpafb.af.mil (4.1/version) id AA03345; Thu, 3 Apr 97 15:02:37 EST Date: Thu, 3 Apr 1997 15:02:37 -0500 (EST) From: Xiaofeng Duan To: David De Corte Cc: chemistry@www.ccl.net Subject: Re: CCL:G:Gaussian94 In-Reply-To: <3343DD20.41C6@unifr.ch> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I had the same problem and found that it can be solved by using a)opt=z-matrix and b)puting "S steps step-size" after the the initial value of the variables being scanned. **************************************** Xiaofeng Duan, Ph.D WL/MLBP, Bldg. 654 2941 P St. Ste. 1 Wright-Patterson AFB, OH 45433 (513)255-9164 duanx@Picard.ml.wpafb.af.mil **************************************** On Thu, 3 Apr 1997, David De Corte wrote: > Hello, > > I've got a small g94 problem. When doing a Scan=Opt calculation, the > calculation stops after the first optimisation and does not perform a > scan....No error messages are listed... Does anybody know how to prevent > this problem? > Kind regards, > David > -- > David De Corte > Institute of Inorganic Chemistry Tel: 0041-26-300.87.52(49) > University Fribourg Fax: 0041-26-300.97.38 > CH-1700 Switzerland mailto:David.Decorte@unifr.ch > http://www.unifr.ch/ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: david.decorte@unifr.ch > -- Original Sender From: Address: david.decorte@unifr.ch > 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 elrod@chemcomp.com Thu Apr 3 17:33:45 1997 Received: from bobino.sefmedia.com for elrod@chemcomp.com by www.ccl.net (8.8.3/950822.1) id QAA02048; Thu, 3 Apr 1997 16:37:07 -0500 (EST) Received: from annex-09-33.mtl.TOTAL.NET (annex-09-33.mtl.TOTAL.NET [205.205.162.187]) by bobino.sefmedia.com (NTMail 3.02.10) with ESMTP id na002925 for ; Thu, 3 Apr 1997 16:36:12 -0500 Message-Id: <1.5.4.16.19970403163146.513f4240@bobino.chemcomp.com> X-Sender: elrod@bobino.chemcomp.com X-Mailer: Windows Eudora Light Version 1.5.4 (16) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: =?iso-8859-1?Q?Marc=2DAndr=E9_Houle_=3Celrod=40chemcomp.com=3E?=@www.ccl.net Subject: Next Edition of the Journal of the Chemical Computing Group Date: Thu, 3 Apr 1997 16:36:12 -0500 The second edition of the Journal of the Chemical Computing Group is now available. Feel free to browse through it: http://www.chemcomp.com You'll find new articles, features, and information on our company and products. Marc Houle Chemical Computing Group From bruno@antas.agraria.uniss.it Thu Apr 3 18:33:45 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id RAA02362; Thu, 3 Apr 1997 17:44:55 -0500 (EST) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Fri, 04 Apr 97 00:46:31 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA93033; Fri, 4 Apr 97 00:40:25 +0200 Date: Fri, 4 Apr 1997 00:44:44 +0100 (NFT) From: "Dr. Bruno Manunza" To: "J. Eric Slone" Cc: Computational Chemistry List Subject: Re: CCL:Chemical Databases In-Reply-To: <3343A478.71E8@patriot.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 3 Apr 1997, J. Eric Slone wrote: > Hi: > > I'm looking to compile some resources of chemical data and if you have a > database of chemicals you've assembled (even a few hundred for in-house > use) that you'd like included, send me an email. Anything and > everything is welcomed!! > > Thanks, > Eric > ___________________________________________________________________ Dear Eric, we also are trying to gather the chemical databases on the net and compile a list. You will find it at: http://antas.agraria.uniss.it/molec_db.html I'm interested to your compilation too 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