From armel@fluo.univ-lemans.fr Thu May 28 03:00:27 1998 Received: from aviion.univ-lemans.fr (aviion.univ-lemans.fr [192.93.244.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA29847 Thu, 28 May 1998 03:00:24 -0400 (EDT) Received: from fluo.univ-lemans.fr by aviion.univ-lemans.fr (SMI-8.6/SMI-SVR4) id IAA13510; Thu, 28 May 1998 08:57:15 +0100 Received: from pcb4122.univ-lemans.fr by fluo.univ-lemans.fr (AIX 3.2/UCB 5.64/4.03) id AA20012; Thu, 28 May 1998 10:00:15 +0200 Message-Id: <3.0.32.19980528090252.006d63e4@fluo.univ-lemans.fr> X-Sender: armel@fluo.univ-lemans.fr X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Thu, 28 May 1998 09:02:54 +0200 To: chemistry@www.ccl.net From: Armel Le Bail Subject: Structure prediction and SDPD Round Robin news Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Present statistics for the Structure Determination by Powder Diffractometry Round Robin (SDPDRR). http://fluo.univ-lemans.fr:8001/SDPDRR/ - 32 data sets downloaded - One questionnaire returned Deadline is June 30, 1998. All submissions welcome. In principle, specialists of structure prediction do not need the powder patterns. Cell parameters, space groups and chemical formula are given, this should be sufficient ;-). Armel Le Bail (E-mail: armel@fluo.univ-lemans.fr) Lachlan Cranswick (E-mail: l.cranswick@dl.ac.uk) From goeller@pc04.chemie.uni-jena.de Thu May 28 03:15:04 1998 Received: from cnve.rz.uni-jena.de (root@cnve.rz.uni-jena.de [141.35.1.32]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA29908 Thu, 28 May 1998 03:15:03 -0400 (EDT) Received: from fsuj03.rz.uni-jena.de (root@fsuj03.rz.uni-jena.de [141.35.2.32]) by cnve.rz.uni-jena.de (8.8.7/8.8.7) with ESMTP id JAA21649 for ; Thu, 28 May 1998 09:15:02 +0200 (MESZ) Received: from pc04.chemie.uni-jena.de (pc04.chemie.uni-jena.de [141.35.29.60]) by fsuj03.rz.uni-jena.de (8.7.1/8.6.10) with SMTP id JAA15781 for ; Thu, 28 May 1998 09:14:59 +0200 (MESZ) Received: from localhost by pc04.chemie.uni-jena.de (5.65v3.2/1.1.10.5/28Jan98-0152PM) id AA01573; Thu, 28 May 1998 09:14:58 +0200 Sender: goeller@pc04.chemie.uni-jena.de Message-Id: <356D0EF2.167E@pc04.chemie.uni-jena.de> Date: Thu, 28 May 1998 09:14:58 +0200 From: Andreas Goeller X-Mailer: Mozilla 3.0Gold (X11; I; OSF1 V4.0 alpha) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: FF for polymers Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, could you please point me to force fields (public domain and commercial) parametrized for polymers? Or to those which could be easily reparametrized for this purpose? Possibility for MD would be favourable, but not necessary. I will post the results to the list. -- Andreas Goeller --------------------------------------------------------------- Dr. Andreas Goeller Institut fuer Physikalische Chemie Friedrich-Schiller-Universitaet Lessingstr. 10 phone: +49(0)-3641-948352 D-07743 Jena fax: +49(0)-3641-948302 (secretary) Germany email: goeller@pc04.chemie.uni-jena.de http://www.uni-jena.de/chemie/photo/goeller/goeller.html --------------------------------------------------------------- Dr. Andreas Goeller ehemals Computer Chemie Centrum email: goeller@organik.uni-erlangen.de http://www.organik.uni-erlangen.de/clark/goeller/goeller.html --------------------------------------------------------------- From nmr2!icp.ac.ru!gala@icp.ac.ru Thu May 28 03:35:32 1998 Received: from Chg.RU (netserv1.chg.ru [193.233.46.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA00009 Thu, 28 May 1998 03:35:14 -0400 (EDT) Received: from icp.ac.ru (icp.ac.ru [193.233.43.3]) by Chg.RU (8.8.8/8.8.3) with ESMTP id LAA25064 for ; Thu, 28 May 1998 11:36:11 +0400 (MSD) Received: from nmr2.UUCP (uucp@localhost) by icp.ac.ru (8.8.7/8.6.5) with UUCP id LAA29164 for chemistry@www.ccl.net; Thu, 28 May 1998 11:35:54 +0400 (MSD) Posted-Date: Thu, 28 May 1998 11:35:54 +0400 (MSD) Received: by icp.ac.ru (dMail for DOS v1.23, 15Jun94); Thu, 28 May 1998 11:20:40 +0400 To: chemistry@www.ccl.net Message-Id: Organization: Institute of Chemical Phisics Date: Thu, 28 May 1998 11:20:40 +0400 (MSD) From: "Galina V. Lagodzinskaya" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: medium contributions to chemical chifts Lines: 21 Dear CCL members, I need to evaluate different medium contributions into proton chemical shifts of liquid quinoline and its solutions. Could anybody kindly help me with good recent references? I mean papers after old Rummens's works. Thank you very much beforehand. Galina Lagodzinskaya Galina V. Lagodzinskaya, Ph.D. Institute of Chemical Physics in Chernogolovka RAS E-mail: gala@icp.ac.ru From widauer@inorg.chem.ethz.ch Thu May 28 06:35:18 1998 Received: from inorg.chem.ethz.ch (elwood.ethz.ch [129.132.65.20]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA01072 Thu, 28 May 1998 06:35:17 -0400 (EDT) Received: from rosmarin (rosmarin.ethz.ch [129.132.65.132]) by inorg.chem.ethz.ch (8.8.8/8.8.8) with SMTP id MAA12719 for ; Thu, 28 May 1998 12:35:14 +0200 Message-Id: <3.0.32.19980528113218.00911680@elwood.ethz.ch> X-Sender: widauer@elwood.ethz.ch X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Thu, 28 May 1998 11:32:28 +0100 To: chemistry@www.ccl.net From: Christoph Widauer Subject: aufraeumen auf sgi Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" hallo christina, wir sollten uns mal treffen,damit ich deine daten safen kann. Im moment hast du noch auf allen drei mascinen und auch auf rosmarin daten und ich mag nicht einfach alles zippen. wir koennen es ja zusammen anschauen und dann gewisse sachen auch gerade loeschen. Wann hast du zeit naechste woche ? bis dann viele liebe gruesse christoph From widauer@inorg.chem.ethz.ch Thu May 28 08:21:03 1998 Received: from inorg.chem.ethz.ch (elwood.ethz.ch [129.132.65.20]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA01621 Thu, 28 May 1998 08:21:02 -0400 (EDT) Received: from rosmarin (rosmarin.ethz.ch [129.132.65.132]) by inorg.chem.ethz.ch (8.8.8/8.8.8) with SMTP id OAA18395 for ; Thu, 28 May 1998 14:21:02 +0200 Message-Id: <3.0.32.19980528131813.00919630@elwood.ethz.ch> X-Sender: widauer@elwood.ethz.ch X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Thu, 28 May 1998 13:18:16 +0100 To: chemistry@www.ccl.net From: Christoph Widauer Subject: soory about Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id IAA01621 dear CCL'ers sorry about my e-mail. I touched the wrong nickname (ccl instead of christina) and did not check. Of course we do not submit such questions to the comp-chem list. regards, Christoph Widauer ---- Christoph Widauer Laboratorium f. Anorganische Chemie ETH-Zentrum CAB B24.1-3 Universitätsstrasse 6 CH-8092 Zuerich Phone (Zurich): +41 (1) 632 61 19 Fax (Zurich): +41 (1) 632 10 90 e-mail: widauer@inorg.chem.ethz.ch From grzesb@asp.biogeo.uw.edu.pl Thu May 28 11:44:12 1998 Received: from asp.biogeo.uw.edu.pl (asp.biogeo.uw.edu.pl [148.81.33.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA03503 Thu, 28 May 1998 11:44:08 -0400 (EDT) Received: by asp.biogeo.uw.edu.pl (5.61/1.34) id AA02425; Thu, 28 May 98 17:43:33 +0200 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9805281543.AA02425@asp.biogeo.uw.edu.pl> Subject: G94 and Nec SX-4 To: CHEMISTRY@www.ccl.net Cc: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Priority: normal Reply-To: grzesb@asp.biogeo.uw.edu.pl X-Mailer: ELM [version 2.4 PL22] Content-Type: text Dear CCL, Recently I tried to compile Gaussian 94 on Nec SX-4 (2 processor machine). There exists a makefile for this type of platform. And G94 compiles without serious error. However the further behviour is nasty. The program stops in link 601 (population analysis) with error : MakTRn: Scaling not found... Error termination via Lnk1e. regardless of input. Moreover g94 crashes in link 914 (stability of wvf). Release notes of G94 rev. E.2 says that it was tested with Super-UX 6.1M and f77sx rev. 130. However we have Super-US 8.1(rev.1) and f77sx Rev.175 (Patch No. : 003-006 ) Have anyone tips, suggestions or comments ? Thanks a lot for your help. Best regards, G.Bakalarski ICM UW, Poland From N.Goldberg@tu-bs.de Thu May 28 11:55:38 1998 Received: from rzcomm1.rz.tu-bs.de (root@rzcomm1.rz.tu-bs.de [134.169.9.107]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA03596 Thu, 28 May 1998 11:55:37 -0400 (EDT) Received: from tu-bs.de (bonding.org-chem.nat.tu-bs.de [134.169.19.161]) by rzcomm1.rz.tu-bs.de (8.8.6/8.8.6) with ESMTP id RAA13081 for ; Thu, 28 May 1998 17:54:54 +0200 (METDST) Message-ID: <356D8939.30D68D94@tu-bs.de> Date: Thu, 28 May 1998 17:56:41 +0200 From: Norman Goldberg X-Mailer: Mozilla 4.03 [de] (Win95; I) MIME-Version: 1.0 To: "chemistry@www.ccl.net" Subject: G94 IRC output Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I have a question concerning Gaussian94 output: I would like to get Gaussian94 to print out the eigenvalues at every point of an IRC calculation - in order to be able to construct a Walsh-diagram. Does anybody know how to trick G94 into doing that? Thanks for your help - Norman -- _____________________________________ Norman Goldberg (N.Goldberg@tu-bs.de) Technische Universitaet Braunschweig Institut fuer Organische Chemie Hagenring 30 D-38106 Braunschweig (FRG) From mn1@helix.nih.gov Thu May 28 15:18:43 1998 Received: from helix.nih.gov (helix.nih.gov [128.231.2.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA04679 Thu, 28 May 1998 15:18:42 -0400 (EDT) Received: (from mn1@localhost) by helix.nih.gov (8.8.5/8.8.5) id PAA12525; Thu, 28 May 1998 15:18:37 -0400 (EDT) Date: Thu, 28 May 1998 15:18:37 -0400 (EDT) From: "M. Nicklaus" Message-Id: <199805281918.PAA12525@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: Re: G:alpha_linux Cc: mn1@helix.nih.gov On Fri, 22 May 1998 09:50:14, Eva Scholtzova wrote: > Has anyone experience whith compilation of GAUSSIAN94 in alpha_linux > enviroment? We have been able, under very specific circumstances, to compile Gaussian 94 on a Digital Unix machine, and then get the executables to run under Linux/Alpha. One key ingredient is a (publicly available) replacement for DEC's proprietary DXML math library. On a 533MHz Alpha Linux system, e.g., G94 runs very fast. Unfortunately, native compilation on Linux/Alpha has not yet been successful. But hopes are up it will be soon. Our efforts in this direction continue. We will post advances in this matter to the CCL. Bob Williams, http://bob.usuf2.usuhs.mil/ & Marc C. Nicklaus ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 37 Convent Dr, MSC 4255 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute, & Center for Molecular Modeling, Ctr. for Information Technology, NIH ------------------------------------------------------------------------ From mn1@helix.nih.gov Thu May 28 16:07:41 1998 Received: from helix.nih.gov (helix.nih.gov [128.231.2.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA05033 Thu, 28 May 1998 16:07:41 -0400 (EDT) Received: (from mn1@localhost) by helix.nih.gov (8.8.5/8.8.5) id QAA24623; Thu, 28 May 1998 16:07:39 -0400 (EDT) Date: Thu, 28 May 1998 16:07:39 -0400 (EDT) From: "M. Nicklaus" Message-Id: <199805282007.QAA24623@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: NCI Database Browser beta test Cc: mn1@helix.nih.gov Dear CCLers, In a collaborative effort between Wolf-Dietrich Ihlenfeldt of Computer Chemistry Center, University of Erlangen-Nuernberg, Erlangen, Germany, and the Laboratory of Medicinal Chemistry, National Cancer Institute, National Institutes of Health, Bethesda, USA, we are making available to beta testers the open part of the NCI chemical structural database in a format searchable with a Web browser. A total of 246,182 structures (about twice the size of earlier catalogs) are searchable by formula, name (where present), AIDS and cancer screening data (where available), substructures and numerous other criteria. A Java structure editor, kindly provided by Peter Ertl of Novartis Crop Protection, allows to draw structures and structure fragments used in the searches. Structure export to plug-ins and external viewers is supported in a variety of 2D and 3D formats. If needed, 3D coordinates are computed by a CORINA structure generator module. The database engine behind this "Enhanced NCI Database Browser" is the toolkit CACTVS (http://schiele.organik.uni-erlangen.de/cactvs/index.html). The set of structures is essentially the same as available as a SMILES file that can be downloaded from the Web site of the Developmental Therapeutics Program, DCTDC, National Cancer Institute (http://epnws1.ncifcrf.gov:2345/dis3d/3ddatabase/nci_smil.html). For the beta test, we will give out the URL to the first 50 people who express interest. We will try to correct any bugs that will be found; suggestions for new features are also welcome, but such modifications may be implemented only in a future version. After the beta test, which we expect to last a few weeks, the Enhanced NCI Database Browser will be made available to the public in general in an announcement on the CCL. Certain features of the NCI Database Browser are known to cause problems with Internet Explorer (IE), particularly when using the structure editor. These difficulties are not a bug of the system but are related to the way IE handles JavaScript, and are therefore not under our control. Please send bug reports, and any other feedback, to Wolf-Dietrich Ihlenfeldt (Wolf-Dietrich.Ihlenfeldt@CCC.Chemie.Uni-Erlangen.DE), and a CC to Marc C. Nicklaus (mn1@helix.nih.gov). Please send an e-mail to mn1@helix.nih.gov to obtain the URLs of the American and European sites. Wolf-Dietrich Ihlenfeldt Marc C. Nicklaus Computer Chemistry Center, Lab. of Medicinal Chemistry, University of Erlangen-Nuernberg National Cancer Institute, NIH D-91052 Erlangen (Germany) Bethesda, MD 20892 (USA) ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 37 Convent Dr, MSC 4255 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute, & Center for Molecular Modeling, Ctr. for Information Technology, NIH ------------------------------------------------------------------------ From bianco@squire6.colorado.edu Thu May 28 16:35:05 1998 Received: from squire6.colorado.edu (bianco@squire6.Colorado.EDU [128.138.143.146]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA05272 Thu, 28 May 1998 16:35:05 -0400 (EDT) Received: (from bianco@localhost) by squire6.colorado.edu (8.8.5/8.8.5) id OAA06050 for CHEMISTRY@www.ccl.net; Thu, 28 May 1998 14:41:30 -0600 From: Roberto Bianco Message-Id: <199805282041.OAA06050@squire6.colorado.edu> Subject: GAMESS on HP Exemplar To: CHEMISTRY@www.ccl.net Date: Thu, 28 May 1998 14:41:29 -0600 (MDT) Content-Type: text Hello all! Has anybody successfully compiled *parallel* GAMESS on a Hewlett-Packard Exemplar S2000 ? Roberto Bianco From daizadeh@kappa.ucdavis.edu Thu May 28 18:15:20 1998 Received: from kappa.ucdavis.edu (kappa.ucdavis.edu [128.120.7.55]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id SAA05781 Thu, 28 May 1998 18:15:17 -0400 (EDT) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id PAA08026 for chemistry@www.ccl.net; Thu, 28 May 1998 15:15:30 -0700 From: "Iraj Daizadeh" Message-Id: <9805281515.ZM8024@kappa.ucdavis.edu> Date: Thu, 28 May 1998 15:15:29 -0700 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Surface! Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. I have a file that contains x,y, and z of a three-dimensional surface and would like to display this. What programs are easy and fast to do that is capable to perform this task? xmgr is for 2d and plotmtv has 2d and 3d capabilities including vectors but cannot build a surface in 3d unless one has already an insight into what the surface should look like. Are there any free programs that are of this calibar (publication ready output)? I will summarize the results as is typical. Thanks in advance. Iraj. -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu From kwonohy@mail.auburn.edu Thu May 28 20:19:25 1998 Received: from mallard.duc.auburn.edu (mallard2.duc.auburn.edu [131.204.2.23]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id UAA06451 Thu, 28 May 1998 20:19:24 -0400 (EDT) Received: from localhost by mallard.duc.auburn.edu (SMI-8.6/SMI-SVR4) id TAA02039; Thu, 28 May 1998 19:19:24 -0500 Date: Thu, 28 May 1998 19:19:24 -0500 (CDT) From: Ohyun Kwon X-Sender: kwonohy@mallard2 To: chemistry@www.ccl.net Subject: Hyperfine Coupling Constant Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers ; I have a problem in calculating hyperfine coupling constants of formaldehyde radical cation using MOPAC. But the result show only following part for hyperfine coupling constants. HYPERFINE COUPLING COEFFICIENTS H 1 0.17398 C 2 -0.00748 O 3 0.00326 H 4 0.17398 I cannot understand those numbers and what units. If you have any idea on this matter I'd appreciate it. Ohyun Kwon Department of Chemistry Auburn University Auburn, AL 36849