From chaudash@pophost.aston.ac.uk Fri Mar 27 06:20:28 1998 Received: from hermes.aston.ac.uk for chaudash@pophost.aston.ac.uk by www.ccl.net (8.8.3/950822.1) id GAA10077; Fri, 27 Mar 1998 06:14:53 -0500 (EST) Received: from pharm9.aston.ac.uk [134.151.70.9] by hermes.aston.ac.uk with smtp (Exim 1.82 #3) id 0yIX7x-0000lU-00; Fri, 27 Mar 1998 11:16:49 +0000 Comments: Authenticated sender is From: chaudash@aston.ac.uk Organization: aston.ac.uk To: chemistry@www.ccl.net Date: Fri, 27 Mar 1998 11:15:36 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: crystal determination. Reply-to: chaudash@aston.ac.uk Priority: normal X-mailer: Pegasus Mail for Windows (v2.54) Message-Id: Hello ccl'ers, I need help desperately. I have collected a weak set of crystallographic data for one of my compounds (suspected Al complex with calix(4)arene), however I am having difficulty in trying to solve the structure. I have used SHELXS and MULTAN, both to no avail. I have also pulled out D flagged hkl's in desperation, again to no avail. Does anyone have any ideas??? Shaqil ********************************************************************** Shaqil Chaudary. Dept of Pharmaceutical and Biological Sciences, Drug Development Research Group, University of Aston, Aston Triangle, Birmingham. Tel: (+44)(0)121 359-3611 ext 4338, 4206, 4208. e-mail: S.H.Chaudary@aston.ac.uk ********************************************************************** From seabra@NPD.UFPE.BR Fri Mar 27 08:20:30 1998 Received: from NPD1.NPD.UFPE.BR for seabra@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id HAA10446; Fri, 27 Mar 1998 07:48:53 -0500 (EST) Received: from danon ([150.161.5.125]) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with SMTP id <01IV5NFRUPGW000ABE@NPD.UFPE.BR> for chemistry@www.ccl.net; Fri, 27 Mar 1998 09:47:34 GMT-3 Date: Fri, 27 Mar 1998 09:58:01 -0300 From: Gustavo de Miranda Seabra Subject: Other Processors To: chemistry@www.ccl.net Reply-to: Gustavo de Miranda Seabra Message-id: <004c01bd597f$f98bf6a0$7d05a196@danon.dqf.ufpe.br> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.2106.4 Content-type: text/plain; charset="iso-8859-1" Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 Hi All, I would like to know if someone has any experience with desktop processors other than Intel ones, I mean, AMD-K6 or Cyrix 6x86. What are the advantages or disadvantages of these processors compared with Pentium or Pentuim II processors? (At their home pages, the AMD and Cyrix processors are always comparable to Intel ones.) Thanks very much, Gustavo Seabra seabra@npd.ufpe.br From mitht@deom.chph.ras.ru Fri Mar 27 09:20:33 1998 Received: from deom.chph.ras.ru for mitht@deom.chph.ras.ru by www.ccl.net (8.8.3/950822.1) id IAA10900; Fri, 27 Mar 1998 08:42:23 -0500 (EST) Received: from deom.chph.ras.ru (root@localhost [127.0.0.1]) by deom.chph.ras.ru (8.8.3/8.8.3) with ESMTP id QAA17299 for ; Fri, 27 Mar 1998 16:41:48 +0300 Message-ID: <351BAC2D.7C906DA2@deom.chph.ras.ru> Date: Fri, 27 Mar 1998 16:39:57 +0300 From: platonov X-Mailer: Mozilla 4.03 [en] (Win95; I) MIME-Version: 1.0 To: "chemistry@www.ccl.net" Subject: The PM3 calculations for stilbens. Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear collegues! We study electronic properties in a range of perfluorstilbens - C6H5-(CF2=CF2)n-C6H5 by means of polarography and half-empyrical quantum chemistry methods such as PM3. In that range of fluor substi- tuted stilbens the correlation bitwin numbers of -CF2=CF2- bridges (between two benzene cycles) and value of E(homo)-E(lumo) was observed, the latter value being calculated using RHF/PM3 method in HYPERCHEM 4 (Hypercube Inc.) for windows. Unfortu- nately we can't acquire any good correlation using the same method in GAUSSIAN-94. We took Z-Matrix >from hyperchem optimized geometry for each substan- ce translated it to input file for GAUSSIAN-94, specifing in it neccesarible route section and then perform geometry optimization in GAUSSIAN-94. Route section example: # RHF/PM3 Guess=Huckel FOpt=(Z-Matrix, VTight) # Pop=Reg SCF(Conver=10) In addition to it the final optimized geomet- ries for the same substance in Hyperchem and Gaus- sian is quite different from one another. The Hyper- chem obtained final geometry is absolutely planar for all members of represented range (n=1-6) while Gaussian obtained geometry is planar only for C6H5- CF2=CF2-C6H5 (n=1). Another molecules were twisted around axis that combines centres of benzene cycles. Please explain me why this phenomena take place? If you need in more substantial information let me know about it. Thank you. Sincerely Yours D. Platonov. коооооооооооооооооооооооооооооооооооооооооооооооооооооооооооооооо» є Dmitrii V. Platonov - postgraduate student є є Moscow Lomonosov State Academy of Fine Chemical Technology. є є 117571, Moscow, Russia є є phone: (095)515-24-37 є є e-mail:MITHT@DEOM.CHPH.RAS.RU є йоооооооооооооооооооооооооооооооооооооооооооооооооооооооооооооооој From cyrillo@ifi.unicamp.br Fri Mar 27 10:20:31 1998 Received: from ifi.unicamp.br for cyrillo@ifi.unicamp.br by www.ccl.net (8.8.3/950822.1) id KAA11763; Fri, 27 Mar 1998 10:09:31 -0500 (EST) Received: from dfa01.ifi.unicamp.br (dfa01 [143.106.6.152]) by ifi.unicamp.br (8.8.8/8.8.8) with ESMTP id MAA15156 for ; Fri, 27 Mar 1998 12:13:21 -0300 (BSC) Received: (from cyrillo@localhost) by dfa01.ifi.unicamp.br (8.6.9/8.6.9) id NAA01055 for CHEMISTRY@www.ccl.net; Fri, 27 Mar 1998 13:17:58 -0300 From: Marcio Cyrillo - pos Message-Id: <199803271617.NAA01055@dfa01.ifi.unicamp.br> Subject: AZT and derivatives molecular structures. To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Fri, 27 Mar 1998 13:17:57 -0300 (BSC) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear CCLers, Could someone possibly send us any files and/or references that include semi-empirical or ab initio calculated molecular structures of AZT and its derivatives (ddI, ddC, etc)? We intend to apply a new methodology developed by our group to try to explain the biological activity of such compounds. The calculated sctructure would save us precious time. Thanks in advance for your help, M.C. From jolanala@amu.edu.pl Fri Mar 27 11:20:38 1998 Received: from main.amu.edu.pl for jolanala@amu.edu.pl by www.ccl.net (8.8.3/950822.1) id KAA11917; Fri, 27 Mar 1998 10:21:30 -0500 (EST) Received: from main.amu.edu.pl (jolanala@main.amu.edu.pl [150.254.65.2]) by main.amu.edu.pl (8.8.8/8.8.8) with SMTP id QAA11956; Fri, 27 Mar 1998 16:20:27 +0100 (MET) Date: Fri, 27 Mar 1998 16:20:27 +0100 (MET) From: Jolanta Latosinska To: Gustavo de Miranda Seabra cc: chemistry@www.ccl.net Subject: Re: CCL:Other Processors In-Reply-To: <004c01bd597f$f98bf6a0$7d05a196@danon.dqf.ufpe.br> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 27 Mar 1998, Gustavo de Miranda Seabra wrote: > I would like to know if someone has any experience with desktop > processors other than Intel ones, I mean, AMD-K6 or Cyrix 6x86. I know, there are a lot of troubles with Cyrix 6x86. A large ammount of programs wouldn't like to run. (I didn't hear anything wrong about AMD-K6.) Jolanta From elewars@alchemy.chem.utoronto.ca Fri Mar 27 11:24:03 1998 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id KAA12218; Fri, 27 Mar 1998 10:51:18 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id KAA26622 for chemistry@www.ccl.net; Fri, 27 Mar 1998 10:51:17 -0500 (EST) Date: Fri, 27 Mar 1998 10:51:17 -0500 (EST) From: "E. Lewars" Message-Id: <199803271551.KAA26622@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: HARTREE-FOCK HCORE OPERATOR--QUESTION 1998 March 27 Hello, In the Hartree-Fock treatment the energy of an atom or molecule is E = 2 SIGMA H + SIGMA SIGMA (2J - K) where H = Integral psi* H/\core psi dtau H/\core is the operator for the energy of an atomic or molecular electron, ignoring interelectronic repulsions. QUESTION: Why is this operator called H core? And where did this name first appear in the literature? Thanks E. Lewars ======================= From val@cacr.ioc.ac.ru Fri Mar 27 13:20:33 1998 Received: from cacr.ioc.ac.ru for val@cacr.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id MAA13124; Fri, 27 Mar 1998 12:36:40 -0500 (EST) Received: from cacr.ioc.ac.ru by cacr.ioc.ac.ru (8.6.12.C1/7s) with ESMTP id UAA17443; Fri, 27 Mar 1998 20:35:05 +0300 Message-ID: <351C801A.F4C3C2F8@cacr.ioc.ac.ru> Date: Fri, 27 Mar 1998 20:44:10 -0800 From: val Reply-To: val@cacr.ioc.ac.ru Organization: IOC X-Mailer: Mozilla 4.04 [en] (Win16; I) MIME-Version: 1.0 To: Jolanta Latosinska CC: chemistry@www.ccl.net Subject: Re: CCL:Other Processors References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > > > I would like to know if someone has any experience with desktop > > processors other than Intel ones, I mean, AMD-K6 or Cyrix 6x86. > I know, there are a lot of troubles with Cyrix 6x86. A large > ammount of programs wouldn't like to run. > (I didn't hear anything wrong about AMD-K6.) > > Jolanta What kind of troubles? Could you be more specific? (i.e. under what operation system and what programs cause a lot of the troubles with Cyrix). We have used Cyrix 200+ CPU to run GAMESS under Linux. No troubles. It worked without crashes during the whole year. It should be mentioned that Cyrix is slower in the floating point math. Intel CPU's usually are working faster, probably due to higher absolute CPU clock frequency (see a small benchmark table below). And, of course, Pentium Pro/II are much, much faster. Nevertheless, according to our experience Cyrix CPUs can be used as a very good and cheap alternative in the case of "low end" personal workstations. best wishes, Valentin. GAMESS BENCHMARKS Bench04.inp Bench10.inp Bench13.inp ________________________________________________________________ Cyrix 200+ 64Mb RAM Linux 2.0.0/g77 CPU time,sec 80.3 65.1 313.8 Real time,sec 85.0 66.0 317.0 ________________________________________________________________ ________________________________________________________________ Intel Pentium 200MHz 64Mb RAM Linux 2.0.0/g77 CPU time,sec 64.8 50.8 225.7 Real time,sec 68.0 51.0 229.0 _________________________________________________________________ ==================================================================== , , , , Valentin P. Ananikov |\\\\ ////| /////| NMR Lab | \\\|/// | ///// | ND Zelinsky Institute of Organic Chemistry | |~~~| | |~~~| | Leninsky Prospect 47 | |===| | |===| | Moscow 117913 | | | | | | | Russia | | A | | | Z | | \ | | / | | / e-mail: val@cacr.ioc.ac.ru \|===|/ |===|/ http://nmr.ioc.ac.ru/Staff/AnanikovVP/ '---' '---' Fax +7 (095)1355328 Phone +7 (095)9383536 ==================================================================== From d3e129@cagle.emsl.pnl.gov Fri Mar 27 14:20:32 1998 Received: from pnl.gov for d3e129@cagle.emsl.pnl.gov by www.ccl.net (8.8.3/950822.1) id OAA13600; Fri, 27 Mar 1998 14:09:09 -0500 (EST) Received: from odyssey.emsl.pnl.gov by pnl.gov (PMDF V5.1-10 #21283) with ESMTP id <01IV5QAT7J008ZFYF3@pnl.gov> for chemistry@www.ccl.net; Fri, 27 Mar 1998 11:09:07 PST Received: from cagle.emsl.pnl.gov (cagle.emsl.pnl.gov [198.128.80.73]) by odyssey.emsl.pnl.gov (8.8.5/8.8.5) with ESMTP id LAA18613; Fri, 27 Mar 1998 11:09:01 -0800 (PST) Received: (from d3e129@localhost) by cagle.emsl.pnl.gov (8.8.5/8.8.5) id LAA21585; Fri, 27 Mar 1998 11:09:01 -0800 (PST) Date: Fri, 27 Mar 1998 11:09:01 -0800 (PST) From: "Ricky A. Kendall" Subject: Re: CCL:Other Processors In-reply-to: (message from Jolanta Latosinska on Fri, 27 Mar 1998 16:20:27 +0100 (MET)) To: jolanala@amu.edu.pl Cc: seabra@NPD.UFPE.BR, chemistry@www.ccl.net Reply-to: ra_kendall@pnl.gov Message-id: <199803271909.LAA21585@cagle.emsl.pnl.gov> > Date: Fri, 27 Mar 1998 16:20:27 +0100 (MET) > From: Jolanta Latosinska > Sender: Computational Chemistry List > Cc: chemistry@www.ccl.net > Errors-to: ccl@www.ccl.net > Precedence: bulk > X-Authentication-warning: www.ccl.net: mail set sender to > chemistry-request@www.ccl.net using -f > Content-Type: text > Content-Length: 808 > > On Fri, 27 Mar 1998, Gustavo de Miranda Seabra wrote: > > > I would like to know if someone has any experience with desktop > > processors other than Intel ones, I mean, AMD-K6 or Cyrix 6x86. > I know, there are a lot of troubles with Cyrix 6x86. A large > ammount of programs wouldn't like to run. > (I didn't hear anything wrong about AMD-K6.) > > Jolanta > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: jolanala@amu.edu.pl > -- Original Sender From: Address: jolanala@amu.edu.pl > 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 > > It sort of depends on what you plan to do with the box. If you are going to run straight windows 95 then both processors should be compatable and work with most functionality. There are exceptions to this of course and you need to make sure the software you want to run works on the box. Get the vendor to make sure your software works with the chip. If they won't do that for you then don't buy from them! I'd also get it in writting!! :) If you want to run additional OS software such as Linux then you want to stay with the pentium line. Cyrix chips have fewer problems with Linux than the AMD but many people run Linux on all three. There have been lots of problems reported with the AMD using Linux (look at the linux news groups). I personally would pay the difference to get the pentium based product. Regards, Ricky From akutatel@du.edu Fri Mar 27 19:20:35 1998 Received: from atlas.cair.du.edu for akutatel@du.edu by www.ccl.net (8.8.3/950822.1) id SAA15864; Fri, 27 Mar 1998 18:41:15 -0500 (EST) Received: from odin.cair.du.edu by denver.du.edu (PMDF V5.1-10 #28065) with ESMTP id <01IV61V54ZC499QH5R@denver.du.edu> for chemistry@www.ccl.net; Fri, 27 Mar 1998 16:40:49 MDT Received: from kizh.biochem.du.edu by du.edu (PMDF V5.1-10 #17771) with SMTP id <0EQI00A284G0E4@du.edu> for chemistry@www.ccl.net; Fri, 27 Mar 1998 16:40:49 -0700 (MST) Date: Fri, 27 Mar 1998 16:41:58 -0700 From: Andrei Kutateladze Subject: CCL: G94: framework group - mol fragments encoding To: CompChemList Message-id: <01bd59d9$eefd60c0$16b0fd82@kizh.biochem.du.edu> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.71.1712.3 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7bit X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.71.1712.3 X-Priority: 3 Dear CCLers, a colleague of mine has encountered the following error/crash message and I was unable to solve her problem. After several geometry cycles an HF job crashes with: "Omega: Change in point group or standard orientation". The full point group, however, did not really change, it is D3H throughout. The only difference between the very last and the previous geometry was in: Framework group D3H[3C2(NNN.B)... Framework group D3H[3C2(B.NNN)... (The molecule has B-N3 fragments). Any ideas? what is the significance of NNN.B being changed into B.NNN ? Would this affect the largest Abelian subgroup? Thanks in advance, Andrei Kutateladze Assistant Professor of Chemistry and Biochemistry University of Denver akutatel@du.edu From ata107@email.psu.edu Fri Mar 27 23:20:37 1998 Received: from r02n02.cac.psu.edu for ata107@email.psu.edu by www.ccl.net (8.8.3/950822.1) id XAA16893; Fri, 27 Mar 1998 23:16:07 -0500 (EST) Received: from email.psu.edu (mica1ppp33.cac.psu.edu [128.118.184.33]) by r02n02.cac.psu.edu (8.8.7/8.6.12) with ESMTP id XAA49574 for ; Fri, 27 Mar 1998 23:16:08 -0500 Message-ID: <351C7810.557C8A9A@email.psu.edu> Date: Fri, 27 Mar 1998 23:09:52 -0500 From: Ashraf Talib Al-Hinai Reply-To: ashraf@psu.edu Organization: Home X-Mailer: Mozilla 4.04 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Linux versus win95/nt Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi CCLers I have been using the windows version of gamess for almost 6 months now and i have had no problems. I still see people trying to install gamess under linux. Is there a good reason why people are still using gamess under linux on PC's ? Are there any serious problems or bugs in the windows version ? I guess the only problem will be for people working with windows95 . They will be limited to 2 Gb of disk space but you can always switch to NT and get over this limitation . Ashraf