From JeffreyL@iskl.po.my Wed Oct 26 04:41:04 1994 Received: from jaring.my for JeffreyL@iskl.po.my by www.ccl.net (8.6.9/930601.1506) id EAA01501; Wed, 26 Oct 1994 04:17:44 -0400 Received: from iskl.UUCP by jaring.my with UUCP id AA18949 (5.67a/IDA-1.5 for ccl.net!chemistry); Wed, 26 Oct 1994 16:17:34 +0800 Date: Wed, 26 Oct 1994 16:17:34 +0800 Message-Id: <199410260817.AA18949@jaring.my> Received: from iskl by iskl.po.my with UUPC; Wed, 26 Oct 94 16:07:16 +0800 (MYT) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: JeffreyL@iskl.po.my (Jeffrey Lee) Subject: Attention to Kenneth (chemistry) To customer service: I am a high school student studying at the International School of Kuala Lumpur. I am planning to do a lab, but I need to have the chemicals that would react under the right conditions. May I have a list of chemicals that react under the sunlight? If they can be two abundant reactants forming one product, it would be perfect, but they don't have to be. Thank you for your time and effort. Your sincerely, Kenneth Yongkittikul. From merckel@max.mpibp.uni-frankfurt.de Wed Oct 26 06:21:04 1994 Received: from MAX for merckel@max.mpibp.uni-frankfurt.de by www.ccl.net (8.6.9/930601.1506) id GAA02705; Wed, 26 Oct 1994 06:06:55 -0400 From: Received: by max.mpibp.uni-frankfurt.de (MX V3.1A) id 10267; Wed, 26 Oct 1994 11:03:48 EDT Date: Wed, 26 Oct 1994 11:03:45 EDT To: CHEMISTRY@ccl.net Message-ID: <00986849.B6344580.10267@max.mpibp.uni-frankfurt.de> Subject: NON-CHEM UNIX Disk Crash Hello, Sorry for the NON CCL question, but there was recently discussion about retrieving files after rm had been used on a UNIX. This is not exactly the same but maybe some of you have ideas. A disk on our ESV has crashed and a colleague has lost ALOT of data. He did not backup. I have heard of services that offer to read disks and attempt to retrieve data in such cases. Can anyone provide tips on possibly recovering some of the data ? Any information will be greatly appreciated. Michael merckel@mpibp.uni-frankfurt.de From czarek@sun1.chem.univ.gda.pl Wed Oct 26 09:21:05 1994 Received: from chemik.chem.univ.gda.pl for czarek@sun1.chem.univ.gda.pl by www.ccl.net (8.6.9/930601.1506) id IAA05659; Wed, 26 Oct 1994 08:56:47 -0400 Received: from sun1.chem.univ.gda.pl by chemik.chem.univ.gda.pl with SMTP (1.37.109.4/16.2) id AA04525; Wed, 26 Oct 94 13:54:20 GMT From: czarek@sun1.chem.univ.gda.pl (Cezary Czaplewski) Received: by sun1.chem.univ.gda.pl (4.1/1.2-Univ. of Gdansk Chemistry) id AA15467; Wed, 26 Oct 94 13:50:44 +0100 Message-Id: <9410261250.AA15467@sun1.chem.univ.gda.pl > Subject: amber - error on sun ? To: chemistry@ccl.net Date: Wed, 26 Oct 1994 13:50:43 +0100 (MET) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Length: 3375 Dear CCl-members, I have some problems with amber on sun - sun SLC and sun 5. I have SUN.OS 4.1.1 on SLC with Solaris 1.1 and SUN.OS 4.1.3_U1 on sun 5 with Solaris 1.1.1 ver B I have used fortran 1.4 to compile amber 4.0 and then done some test. This was normal test from DEMO - I run Run.tests from catalog amber/test. Some of them ru OK - have passed, some have failed - but diff gave only small difference : 276c276 < Etot = -669.8874 EKtot = 179.1765 EPtot = -849.0639 --- > Etot = -669.8874 EKtot = 179.1766 EPtot = -849.0639 But have reported errors ! ----------- Run.crown: Amber 4.0 MINMD test: ../../demo/crown removing old output.. plain case: diffing cr_min.out cr_min.out PASSED polar case: Abort (core dumped) Program error this are *.trace : :::::::::::::: gibbs4.trace :::::::::::::: Note: Line numbers for system and library calls may be incorrect Begin traceback... Called from [func: __sigtramp], at 0x9074c, args=0xa 0x2 0xac334 0xddcf0 Called from [func: _cenmas_], at 0x3e688, args=0x85a694 0x0 0x85d658 0x85b334 Called from [func: _runmd_], at 0x173d8, args=0xe0490 0xffffffff 0x4 0x75 Called from [func: _MAIN_], at 0x374c, args=0x28 0x75 0xe14c0 0xe0c80 Called from [func: _main], at 0x5e984, args=0x458b54 0x0 0xe0090 0xe0088 Called from [func: start], at 0x2064, args=0x0 0x10 0xeffffaac 0x94000 End traceback... :::::::::::::: minmd.trace :::::::::::::: Note: Line numbers for system and library calls may be incorrect Begin traceback... Called from [func: __sigtramp], at 0x62cec, args=0xa 0x2 0x77c84 0xb5848 Called from [func: _politr_], at 0xdd88, args=0x6dc00 0xd4fbc4 0x7c43c 0x1bd Called from [func: _force_], at 0x13cc8, args=0xc79e0 0xc79f0 0xd7920 0xd7918 Called from [func: _runmin_], at 0x122c0, args=0xd7988 0x7c43c 0xd4fbb4 0x5ad3a4Called from [func: _MAIN_], at 0x2878, args=0xd4f9cc 0x1 0x5ad3a8 0xd7910 Called from [func: _main], at 0x339ac, args=0x5ad3a8 0x5ad3a4 0xb7b20 0xb7b18 Called from [func: start], at 0x2064, args=0x0 0x10 0xeffffab4 0x68000 End traceback... :::::::::::::: sander.trace :::::::::::::: Note: Line numbers for system and library calls may be incorrect Begin traceback... Called from [func: __sigtramp], at 0x82614, args=0xa 0x2 0x9ca6c 0x134178 Called from [func: _angl_], at 0x41b80, args=0x162b3e4 0x162cc70 0x0 0x0 Called from [func: _force_], at 0x2dacc, args=0xd25c8 0xd2bb8 0x14d280 0x72 Called from [func: _runmin_], at 0x1f694, args=0xa42f0 0x57c168 0x57c164 0x13c140 Called from [func: _MAIN_], at 0x3748, args=0x162a708 0x1113 0xffffffff 0x1449e8Called from [func: _main], at 0x4f97c, args=0x1 0x57c164 0x136560 0x136558 Called from [func: start], at 0x2064, args=0x0 0x10 0xeffffaac 0x86000 End traceback... and this is log from my test (only errors) Amber 4.0 GIBBS test: ../../demo/peptide removing old output files.. slow growth: Abort (core dumped) Program error Amber 4.0 LMANAL test: ../../demo/ala-dipeptide removing old output.. Program error Amber 4.0 SANDER test: ../../demo/plastocyanin (On some machines the datasize limit may be set too low: % man limit for more information) removing old output.. SANDER 1 step: Abort (core dumped) Program error If anybody can help me I will appreciate. I don't know what cause this erros : fortran , libraries or amber code itself ? From rovshan@atlas.chemistry.uakron.edu Wed Oct 26 11:21:07 1994 Received: from atlas.chemistry.uakron.edu for rovshan@atlas.chemistry.uakron.edu by www.ccl.net (8.6.9/930601.1506) id LAA09021; Wed, 26 Oct 1994 11:20:04 -0400 Received: by atlas.chemistry.uakron.edu (4.1/SMI-4.1) id AA01053; Wed, 26 Oct 94 11:21:06 EDT Date: Wed, 26 Oct 94 11:21:06 EDT From: rovshan@atlas.chemistry.uakron.edu (Rovshan G. Sadygov) Message-Id: <9410261521.AA01053@atlas.chemistry.uakron.edu> To: chemistry@ccl.net Subject: CIS with MP2 Hi Netters, can anybody out there suggest to a relatively new user of Gaussian how to combine CIS with MP2 to get CIS-MP2 correction for the excited states? Thanks Rovshan. From oesterei@hrz.ba-freiberg.de Wed Oct 26 11:24:07 1994 Received: from orion.hrz.ba-freiberg.de for oesterei@hrz.ba-freiberg.de by www.ccl.net (8.6.9/930601.1506) id KAA08257; Wed, 26 Oct 1994 10:48:14 -0400 Message-Id: <199410261448.KAA08257@www.ccl.net> Received: by orion.hrz.ba-freiberg.de (16.6/15.6) id AA07165; Wed, 26 Oct 94 15:44:19 +0100 From: Ralf Oestereich Subject: New SPARTAN Version 4 - WHEN? To: chemistry@ccl.net (Computer Chemistry List) Date: Wed, 26 Oct 94 15:44:18 MEZ Cc: oesterei@orion.hrz.ba-freiberg.de Priority: Urgent! Mailer: Elm [revision: 66.25] In one message I just read, someone mentioned a new SPARTAN Version 4. Does anyone know WHEN this version will be released? Thank you very much! R. Oestereich Inst. Anorg. Chemie BA-Freiberg Germany oesterei@orion.hrz.ba-freiberg.de From jkl@ccl.net Wed Oct 26 11:24:57 1994 Received: for jkl@ccl.net by www.ccl.net (8.6.9/930601.1506) id LAA08718; Wed, 26 Oct 1994 11:06:40 -0400 Date: Wed, 26 Oct 1994 11:06:40 -0400 From: Jan Labanowski Message-Id: <199410261506.LAA08718@www.ccl.net> To: chemistry@ccl.net Subject: Your coordinator speaking In-Reply-To: Mail from '' dated: Wed, 26 Oct 1994 11:03:45 EDT Cc: jkl@ccl.net > Sorry for the NON CCL question, but there was > recently discussion about retrieving files > after rm had been used on a UNIX. This is your coordinator speaking... Since we have more and more messages like this. It is time for a reminder (all flames to me, not to the list, please !!!). This is a high volume list with over 2000 subscribed addresses. So it is important to do as many things as possible off-line. Please, keep the high quality of the list. Otherwise the CCL will become similar to an alt.noisy.useless.forum Usenet newsgroup. So... 1) All messages to CCL are archived 2) The archives are searchable 3) Please READ the help file for the list. It is available via e-mail. How? Send a message HELP CHEMISTRY to MAILSERV@ccl.net Sorry for taking your time and sending a non CC reminder to many thousands of people on all continents (sorry, we do not have subscribers from South and North Pole, so it is an overstatement). Your charming as usual... Jan Labanowski jkl@ccl.net From dodik@yfaat.ch.huji.ac.il Wed Oct 26 12:21:08 1994 Received: from shum.cc.huji.ac.il for dodik@yfaat.ch.huji.ac.il by www.ccl.net (8.6.9/930601.1506) id MAA11118; Wed, 26 Oct 1994 12:20:56 -0400 Received: from yfaat.ch.huji.ac.il by shum.cc.huji.ac.il with SMTP id AA06477 (5.67bHU/IDA-1.5 for ); Wed, 26 Oct 1994 18:19:23 +0200 Received: by yfaat.ch.huji.ac.il (AIX 3.2/UCB 5.64/4.03) id AA33092; Wed, 26 Oct 1994 18:18:05 +0300 Date: Wed, 26 Oct 1994 18:18:05 +0300 From: dodik@yfaat.ch.huji.ac.il (David Danovich) Message-Id: <9410261518.AA33092@yfaat.ch.huji.ac.il> To: chemistry@ccl.net, rovshan@atlas.chemistry.uakron.edu Subject: Re: CCL:CIS with MP2 Hi, Rovshan, >can anybody out there suggest to a relatively new user of Gaussian how >to combine CIS with MP2 to get CIS-MP2 correction for the excited states? You should use following non standard options iop(8/6=4,9/50=-1) So you line should look like this #p cis(nstates=7,root=3)/lanl1dz iop(8/6=4,9/50=-1) iop(9/9=8) opt +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. David Danovich Computational Chemist and Senior Scientific Programmer Department of Organic Chemistry and The Institute of Chemistry The Hebrew University, Givat-Ram Campus, 91904 Jerusalem, Israel ------------------------------------------------------------------------------- Office phone: (972)-2-586934 Internet Addr: dodik@yfaat.ch.huji.ac.il Home phone: (972)-2-789544 FAX number: (972)-2-585345 +=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+ From uscqfbfr@cesga.es Wed Oct 26 13:21:17 1994 Received: from ds for uscqfbfr@cesga.es by www.ccl.net (8.6.9/930601.1506) id MAA11960; Wed, 26 Oct 1994 12:47:26 -0400 From: Received: by ds (4.1/1.34) id AA03052; Wed, 26 Oct 94 17:46:15 +0100 Date: Wed, 26 Oct 94 17:46:15 +0100 Message-Id: <9410261646.AA03052@ds> To: chemistry@ccl.net Subject: Symposium Announcement Content-Length: 2111 &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V 5th EUROPEAN SYMPOSIUM ON ORGANIC REACTIVITY &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& 16 - 21 July 1995 Santiago de Compostela, Spain. &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& ESOR V follows the European Symposia held in Paris (1987), Padova (1989), Goteborg (1991) and Newcastle upon Tyne (1993); and is meant to be a forum for chemists who are active in the field of organic reactivity and physical organic chemistry. The aim of the conference is to cover progress in experimental, computational and theoretical studies of organic reactivity, and will be designed to match the excellence of the previous symposia in the above mentioned series. The programme will include plenary lectures, three parallel sessions with their own keynote lectures, and contributed talks. Posters and oral contributions will form an integral part of the meeting. The following persons have agreed to give Plenary Lectures: Prof. J.-L.M. Abboud (Instituto de Quimica Fisica Rocasolano, Madrid) Prof. C. Bernasconi (University of California, Santa Cruz) Prof. J. Bertran (Universitat Autonoma de Barcelona) Prof. F. Di Furia (Universita degli studi di Padova) Prof. U. Edlund (University of Umea) Prof. W.P. Jencks (Brandeis University) Prof. A.J. Kirby (Cambridge University) Prof. A.J. Kresge (University of Toronto) Prof. A. Pross (Ben-Gurion University of the Negev) Prof. C. Reichardt (Philipps-Universitat Marburg) Prof. J.-M. Saveant (Universite Denis Diderot, Paris 7) Prof. J.W. Verhoeven (Universiteit van Amsterdam) Further information. Those interested in receiving the First Circular please contact: Dr. J. Ramon Leis ESOR V Facultad de Quimica Departamento de Quimica Fisica Universidad de Santiago de Compostela 15706 Santiago de Compostela. Spain. E-mail: qfjrleis@usc.es &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& form an integral part of the meeting and two separate poster sessions are planned. From frank@caesar.wustl.edu Wed Oct 26 20:21:12 1994 Received: from caesar.wustl.edu for frank@caesar.wustl.edu by www.ccl.net (8.6.9/930601.1506) id TAA19660; Wed, 26 Oct 1994 19:26:01 -0400 Message-Id: <199410262326.TAA19660@www.ccl.net> Received: by caesar.wustl.edu (16.7/16.2) id AA21388; Wed, 26 Oct 94 18:30:41 -0500 From: Frank Ling Subject: codes for Ising model To: CHEMISTRY@ccl.net Date: Wed, 26 Oct 94 18:30:41 CDT Cc: frank@caesar.wustl.edu Mailer: Elm [revision: 66.33] Dear Netters, I am working on the finite 2 dimensional Ising networks, having just calculated the partition function for a 3X3 net by enumerating all 512 configurations, I realized that there must exist general codes that do what I did for the 3X3 network, i.e., enumerating all confi- gurations of one site binding, two, three site cooperative binding, and so on (or one spin up, two spins up, ...). There are genreally speaking 2^N such configurations and for N small workstations are well capable of exhausting all possible configurations and thus obtain the partition function. I will appreciate it very much if someone would kindly privide me with the code or coding information, and I will summerise. Frank From CUNDARIT@MSUVX1.MEMPHIS.EDU Wed Oct 26 20:30:47 1994 Received: from msuvx1.memphis.edu for CUNDARIT@MSUVX1.MEMPHIS.EDU by www.ccl.net (8.6.9/930601.1506) id TAA19770; Wed, 26 Oct 1994 19:40:48 -0400 From: Received: from MSUVX1.MEMPHIS.EDU by MSUVX1.MEMPHIS.EDU (PMDF V4.3-8 #7188) id <01HIQQACAGD29FYNJX@MSUVX1.MEMPHIS.EDU>; Wed, 26 Oct 1994 18:40:54 -0500 (CDT) Date: Wed, 26 Oct 1994 18:40:54 -0500 (CDT) Subject: MM on Schiff bases To: chemistry@ccl.net Message-id: <01HIQQACBIY09FYNJX@MSUVX1.MEMPHIS.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, Does anyone out there in net-land know of an extension of the basic MM2 force field to include Schiff bases, i.e. compounds of the form R(R')C=NR" formed from the condensation of a primary amine (R"NH2) and an organic carbonyl (R(R')C=NR")? Tom +===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+=== Thomas R. Cundari Asst. Professor of Chemistry Computational Inorganic Chemistry Lab University of Memphis Memphis, TN 38152 phone: 901-678-2629 fax: 901-678-3447 e-mail: cundarit@cc.memphis.edu <<<<<<<<<<<< Note new and improved e-mail!!! http://www.memst.edu/chemistry/umchem.html +===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===