From toukie@zui.unizh.ch Mon Feb 17 03:23:44 1997 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id CAA08898; Mon, 17 Feb 1997 02:47:22 -0500 (EST) Received: from rzurs3.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.14) id AA09040; Mon, 17 Feb 97 08:47:23 +0100 Received: by rzurs3.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA44260; Mon, 17 Feb 1997 08:47:22 +0100 From: "Dr. S. Shapiro" Message-Id: <9702170747.AA44260@rzurs3.unizh.ch> Subject: Seeking .ps & .sdf viewers To: chemistry@www.ccl.net Date: Mon, 17 Feb 1997 08:47:22 +0100 (MET) X-Mailer: ELM [version 2.4 PL25 PGP2] Content-Type: text Dear Colleagues; I am seeking freeware (preferred) or shareware (not expensive) viewers for Windows 95 that will enable me to view (and manipulate?) .ps and .sdf files. If you know of a website or ftp site from where I can obtain one or both of the desired viewers, kindly send _details_ to me at toukie@zui.unizh.ch Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From amara@ibs.ibs.fr Mon Feb 17 04:23:44 1997 Received: from ibs.ibs.fr for amara@ibs.ibs.fr by www.ccl.net (8.8.3/950822.1) id EAA14051; Mon, 17 Feb 1997 04:21:13 -0500 (EST) Received: from lmspc1.ibs.fr (amara@lmspc1.ibs.fr [192.134.36.141]) by ibs.ibs.fr (8.6.12/8.6.12) with SMTP id KAA04786 for ; Mon, 17 Feb 1997 10:21:45 +0100 Sender: amara@ibs.ibs.fr Message-ID: <3308228A.4965FAF5@ibs.ibs.fr> Date: Mon, 17 Feb 1997 10:19:06 +0100 From: amara Organization: ibs X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.18 i686) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Using CADPAC6 on a DEC Alpha Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I've been trying to use CADPAC6 on a DEC Alpha and I am having problems with a system of 30 atoms (2 transition metals). I don't get convergence after 100 steps while it converges on an SGI machine. Moreover, I cannot use the restart option on the DEC, if I do I get: "floating ... dividing by 0" while this is not a problem on the SGI. Changing the basis set does not help. Does anybody know of any problems with compiling CADPAC6 on a DEC Alpha? -------------------------------------------------------------- Patricia Amara E-Mail: amara@ibs.ibs.fr Laboratoire de Dynamique Moleculaire Tel.: +33-4.76.88.95.72 Institut de Biologie Structurale 38027 Grenoble Cedex 1, France -------------------------------------------------------------- From ngo@interval.com Mon Feb 17 04:41:04 1997 Received: from fred.interval.com for ngo@interval.com by www.ccl.net (8.8.3/950822.1) id EAA14069; Mon, 17 Feb 1997 04:22:42 -0500 (EST) Received: from interval.interval.com (interval.interval.com [199.170.107.10]) by fred.interval.com with ESMTP id BAA15231; Mon, 17 Feb 1997 01:21:55 -0800 Received: by interval.interval.com id BAA27565; Mon, 17 Feb 1997 01:21:55 -0800 Message-Id: <3.0.1.32.19970217011736.00988d60@interval.com> X-URL: http://www.interval.com/~ngo/ X-Telephone: +1 415 842 6037 X-Sender: ngo@interval.com X-Mailer: Windows Eudora Pro Version 3.0.1 beta 14 (32) Date: Mon, 17 Feb 1997 01:17:36 -0800 To: "Dr. S. Shapiro" From: Tom Ngo Subject: Re: CCL:Seeking .ps & .sdf viewers Cc: chemistry@www.ccl.net In-Reply-To: <9702170747.AA44260@rzurs3.unizh.ch> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" At 08:47 AM 2/17/97 +0100, Dr. S. Shapiro wrote: > I am seeking freeware (preferred) or shareware (not expensive) viewers >for Windows 95 that will enable me to view (and manipulate?) .ps and .sdf >files. Ghostscript (a postscript renderer) and Ghostview (a GUI to Ghostscript) are widely acclaimed freeware. Both are available a variety of places. Try: http://cm.bell-labs.com/who/wim/ghost/index.html (The maintainer of that page, Wim Sweldens, is not the author of GS/GV. He is just a satisfied user.) Hope this helps, --Tom Ngo =========================================================================== Tom Ngo Alternate email: ngo@acm.org Interval Research Corp, 1801 Page Mill Rd, Bldg C, Palo Alto, CA 94304-1216 415/842-6037 (voice), 415/354-0872 (fax) Lat. 37.409, Long. -122.153 One of the greatest pains to human nature is the pain of a new idea. -- Walter Bagehot From chpajt@bath.ac.uk Mon Feb 17 06:23:44 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id GAA14582; Mon, 17 Feb 1997 06:13:55 -0500 (EST) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Mon, 17 Feb 1997 11:12:45 +0000 Date: Mon, 17 Feb 1997 11:12:37 +0000 (GMT) From: A J Turner To: amara cc: chemistry@www.ccl.net Subject: Re: CCL:Using CADPAC6 on a DEC Alpha In-Reply-To: <3308228A.4965FAF5@ibs.ibs.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I use cadpac6 on the dec alpha a lot. I get similar problems with it! The restart would appear to work though. I think that there is a problem with the optimiser (f77 optimiser). At some point I mean to go through and sort out exactly what it is, maybe a reacompile with the scf routines with low or zero optimisation might reviel the problem. Bets iwhses 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 chemist@party.fe.msk.ru Mon Feb 17 09:23:46 1997 Received: from party.fe.msk.ru for chemist@party.fe.msk.ru by www.ccl.net (8.8.3/950822.1) id IAA15216; Mon, 17 Feb 1997 08:34:11 -0500 (EST) Received: (from chemist@localhost) by party.fe.msk.ru (8.6.12/8.6.12) id PAA23748 for chemistry@www.ccl.net; Mon, 17 Feb 1997 15:04:27 +0300 To: chemistry@www.ccl.net Message-ID: Organization: Institute for Commercial Engineering From: "Chemist" Date: Mon, 17 Feb 1997 15:04:27 +0300 (MSK) X-Mailer: Mail/@ [v2.41 BSDI] Subject: Rare earth (lanthanide) metals Lines: 140 RARE EARTH (LANTHANIDE) METALS AND ALLOYING MATERIALS ================================================================== Dear sirs! 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The trial parties of materials can be presented under the request of the Buyer. Our contact details as follows: =============================== E-Mail: marlen@fe.msk.ru Address: New Zealand fax (64-9) 377-2821. Cyprus fax +357 (5) 322-729 Russia fax +7 (095) 132-0371, 978-0837, 436-0234 From tp@elptrs7.rug.ac.be Mon Feb 17 10:23:46 1997 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.8.3/950822.1) id KAA15859; Mon, 17 Feb 1997 10:21:44 -0500 (EST) Received: from localhost by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA16754; Mon, 17 Feb 1997 16:22:25 +0100 Date: Mon, 17 Feb 1997 16:22:25 +0100 (NFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: Van der Waals Volume? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I have a very simple, basic, and probably stupid(?) question. Sorry if this is out of scope of this list. What is Van der Waal's volume(cm^3/mol) for a molecule? One of students here is looking for the value of the Van der Waal's volume for CH4, but I've no idea what it is.. Is this one of the the Van der Waal's constant "b" in his equation of state? Or the volme estimated by Van der Waal's equation of state? I know what Van der Waal's radius for an atom, but what about the volume for a moelcule?? Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From plummer@moc.ibmmail.com Mon Feb 17 11:23:47 1997 Received: from ibmmail.COM for plummer@moc.ibmmail.com by www.ccl.net (8.8.3/950822.1) id LAA16331; Mon, 17 Feb 1997 11:14:35 -0500 (EST) From: Message-Id: <199702171614.LAA16331@www.ccl.net> Received: from moc.ibmmail.com by ibmmail.COM (IBM VM SMTP V2R3) with BSMTP id 2695; Mon, 17 Feb 97 11:14:30 EST Date: Mon, 17 Feb 1997 11:13:31 EST To: chemistry@www.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Subject: ZINDO/1 Parameters From: Dr. Mark A. Plummer Marathon Oil Company Littleton, CO 80122 303-347-5565 Phone 303-347-5551 Fax plummer@moc.ibmmail.com I am performing molecular structure analyses using ZINDO/1 in the HYPERCHEM program. Unfortunately, the HYPERCHEM program doesn't have a parameter set for potassium. I would appreciate any information concerning any and all ZINDO/1 data for potassium. I have obtained some of the necessary parameters as follows: 1) s- and p- orbital Slater exponents(a.u.) for computing the overlap and coulomb integrals -- 0.876 for each exponent, 2) ionization potentials of s, p, & d orbitals(eV) at 4.34, 2.73, and 1.67, respectively. However, I need the s-,p- &d- orbital bond parameters(eV) used in calculating resonance integrals. From other data, I have estimated these bond parameter at 6.44 each. Is this latter number correct? From GOSTOWSKIR@APSU01.APSU.EDU Mon Feb 17 12:23:48 1997 Received: from apsu01.apsu.edu for GOSTOWSKIR@APSU01.APSU.EDU by www.ccl.net (8.8.3/950822.1) id LAA16788; Mon, 17 Feb 1997 11:57:38 -0500 (EST) From: Received: from APSU01.APSU.EDU by APSU01.APSU.EDU (PMDF V5.0-4 #7156) id <01IFIQ2HV8YO007VCV@APSU01.APSU.EDU> for chemistry@www.ccl.net; Mon, 17 Feb 1997 10:50:53 -0600 (CST) Date: Mon, 17 Feb 1997 10:50:53 -0600 (CST) Subject: MOPAC error Line min failed twice in a row To: chemistry@www.ccl.net Message-id: <01IFIQ2HVCQA007VCV@APSU01.APSU.EDU> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Please comment as to the significance of the following message in MOPAC: The line minimization failed twice in a row. Take care! Since SCF was achieved is this a significant concern. If yes, what should I exam in the output file. thanks for comments, Rudy Gostowski From waller@dur.mindspring.com Mon Feb 17 15:23:49 1997 Received: from mule1.mindspring.com for waller@dur.mindspring.com by www.ccl.net (8.8.3/950822.1) id PAA19025; Mon, 17 Feb 1997 15:16:26 -0500 (EST) Received: from waller (borg.mindspring.com [204.180.128.14]) by mule1.mindspring.com (8.8.4/8.8.4) with ESMTP id PAA14186 for ; Mon, 17 Feb 1997 15:16:26 -0500 Message-Id: <199702172016.PAA14186@mule1.mindspring.com> From: "Dr. Chris L. Waller" To: Subject: data quality Date: Mon, 17 Feb 1997 15:11:43 -0500 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit I am in the process of creating a set of biological data acceptance criteria for molecular modeling studies. Has anyone ever created such a set of specifications or alternatively does anyone know of publications which may specify the type, quantity, and quality of data which are appropriate for modeling strudies? **************************************************************** Chris L. Waller, Ph.D. (516) 222-0023 (NY) Oncogene (919) 489-4700 (NC) Science ///\\\ waller@mindspring.com \\\/// cwaller@oncogene.com **************************************************************** From yuan@nka1.med.uc.edu Mon Feb 17 15:29:52 1997 Received: from nka1.med.uc.edu for yuan@nka1.med.uc.edu by www.ccl.net (8.8.3/950822.1) id PAA18955; Mon, 17 Feb 1997 15:07:49 -0500 (EST) Received: from localhost by nka1.med.uc.edu via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for id PAA00127; Mon, 17 Feb 1997 15:07:51 -0500 Date: Mon, 17 Feb 1997 15:07:51 -0500 (EST) From: Jie Yuan To: Computational Chemistry List Subject: MSI does not support/run DIBUG mailing list Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Here is a response from MSI in regard to the DIBUG mailing list: ----------starts------------ Hello: We do not officially support the DIBUG mailing list. If there is something we can contribute, we will do so. However, the official mechanism for supporting customers is through our Scientific Support groups either by phone or e-mail (support@msi.com). The DIBUG mailing list is a user-contributed forum and intended for our customers to exchange information among themselves. -Lance ------------ends------------- Anyone has information about current status of DIBUG mailing list? Is it really non-existent? Can someone rstart it? Thanks for your attention! Jie -- Jie Yuan, PhD - U. of Cincinnati - Dept. of Pharmacology & C.B. -- == POBox 670575, Cin., OH 45267-0575 = 513-558-2352 = x-1169 (fax) == == www.uc.edu/~yuanj = Jie.Yuan@UC.edu = using Pine (Irix5.3) == == PGP key: finger -l yuanj@ucunix.san.uc.edu == From chpajt@bath.ac.uk Mon Feb 17 17:23:50 1997 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.8.3/950822.1) id QAA19721; Mon, 17 Feb 1997 16:32:15 -0500 (EST) Received: from bath.ac.uk (actually host midge.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Mon, 17 Feb 1997 21:32:05 +0000 Date: Mon, 17 Feb 1997 21:31:59 +0000 (GMT) From: A J Turner To: GOSTOWSKIR cc: chemistry@www.ccl.net Subject: Re: CCL:M:MOPAC error Line min failed twice in a row In-Reply-To: <01IFIQ2HVCQA007VCV@APSU01.APSU.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! All this means is that your updated hessian is just plain wrong with respect to the curvature of your system. Try starting again where you left off - or better still - try the ef optimiser, it is rather more stable. 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 suleyman@ccwf.cc.utexas.edu Mon Feb 17 21:23:52 1997 Received: from piglet.cc.utexas.edu for suleyman@ccwf.cc.utexas.edu by www.ccl.net (8.8.3/950822.1) id VAA20973; Mon, 17 Feb 1997 21:21:02 -0500 (EST) Received: from localhost (suleyman@localhost) by piglet.cc.utexas.edu (8.7.6/8.7.3/piglet.mc-1.4) with SMTP id UAA00603 for ; Mon, 17 Feb 1997 20:20:58 -0600 (CST) Date: Mon, 17 Feb 1997 20:20:57 -0600 (CST) From: Suleyman Bahceci X-Sender: suleyman@piglet.cc.utexas.edu To: chemistry@www.ccl.net Subject: print out the charges on molecule in SPARTAN Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Is there any way to print out (not to see on the monitor) the charges, bond orders and distances on molecule in SPARTAN. Thanks Suleyman <~><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><~> <|> Suleyman Bahceci <|> <|> The Unv. of Texas at Austin Tel: (512) 471-4671 (w) <|> <|> Dept. of Chemistry (512) 302-1791 (h) <|> <|> WEL 3.140 Email:suleyman@eeyore.cm.utexas.edu <|> <|> Austin, TX 78712 <|> <~><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><-><~>