From val@nmr1.ioc.ac.ru Mon Jun 30 03:48:54 1997 Received: from nmr1.ioc.ac.ru for val@nmr1.ioc.ac.ru by www.ccl.net (8.8.3/950822.1) id DAA21855; Mon, 30 Jun 1997 03:08:27 -0400 (EDT) Received: from nmr-v.ioc.ac.ru (nmr-v.ioc.ac.ru [193.233.3.213]) by nmr1.ioc.ac.ru (8.6.12/8.6.9) with SMTP id KAA09179 for ; Mon, 30 Jun 1997 10:08:46 +0300 Message-ID: <33B74E57.6F4A@nmr1.ioc.ac.ru> Date: Sun, 29 Jun 1997 23:12:39 -0700 From: "Ananikov V.P." Reply-To: val@nmr1.ioc.ac.ru Organization: IOCh X-Mailer: Mozilla 3.0Gold (Win16; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: SUMMARY: TM oxidative addition/reductive elimination to the C-C bond Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All, Here is my original request and replies obtained on question I have asked last week. I thank to: Alexander A.Bagatur'yants sasha@mx.icp.rssi.ru Ole Swang Ole.Swang@chem.sintef.no Georg Schreckenbach schrecke@t12.lanl.gov Seiji Mori smori@utsc3.chem.s.u-tokyo.ac.jp for the helpful information. Any additional comments? all the best, Valentin. Valentin P. Ananikov NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (095) 135 5328 Phone (095) 135 9094, (095) 938 3536 ################################################################## Subject: CCL:TM oxidative addition/reductive elimination to the C-C bond Date: Tue, 24 Jun 97 04:14:23 +0300 From:"Ananikov V.P." To: chemistry@www.ccl.net Dear All, I would like to know if anyone have an experience in reaction pathway calculations of Transition Metals insertion(oxidative addition) to the C-C bond and corresponding reverse process(reductive elimination) as well. There are many examples of TM addition to H-H, C-H, Si-H bonds, but only a few references concerning C-C bond breaking/forming by TM complexes. Does ECP provide sufficient accuracy level for these calculations? How important are electron correlation and relativistic effects on third row elements? In case of insertion to the X-H bond the reactions were found to proceed through three-centered transition state, i.e.: X - H \ / TM Is it correct to guess the same transition state structure for insertion to the C-C bond? your suggestions/references are welcome! I will summarize. thank you. sincerely yours, Valentin. ######################################################################## reply 1 __________________________________________________________________________ Subject: Re: CCL:TM oxidative addition/reductive elimination to the C-C bond Date: Tue, 24 Jun 1997 15:34:11 +0100 From: "Alexander A.Bagatur'yants" Organization: Center on Photochemistry, Russian Academy of Sciences, Moscow Russia To: val@nmr1.ioc.ac.ru Dear Valentine, Many years ago, I was involved in this kind of activity (I mean catalysis by transition metal complexes. There have been a lot of articles published on this topic during last years. As to the problem that you are interested in, the publications are rather limited, partly because the number of experimental papers on this matter is also very limited. In addition, the experiment is not easy to interpret in this case. I can remember some papers of Roald Hoffmann, A. Weillard, A. Dedieu, and, may be, you should look through papers of P. Siegbann, U. Wahlgren, or M. Blomberg. As to the mechanism, It could be rather diversified. Though the first idea is this three-center transition state, we can imagine something like a multistep process through some more plausible structures such as addition through a C-H bond and then a transformation to a carbenoid structure, and then a rearrangement in the coordination sphere of the transition metal, or something else. I would like to discuss these matters when in Moscow (I will return home on this weekend and then be there till the end of August. Sincerely yours A. Bagatur'yants ******************************************************************** * Prof. Alexander A. Bagatur'yants Phone: (007)-(095)-9362588 * * Center on Photochemistry Fax: (007)-(095)-9361255 * * Russian Academy of Science (007)-(095)-4335325 * * ul. Novatorov 7a, Moscow E-mail phch@srv-m.mpei.ac.ru * * 117421 RUSSIA sasha@mx.icp.rssi.ru * ******************************************************************** __________________________________________________________________________ reply 2 __________________________________________________________________________ Subject: Re: CCL:TM oxidative addition/reductive elimination to the C-C bond Date: Tue, 24 Jun 1997 17:37:57 +0200 From: Ole.Swang@chem.sintef.no To: Dear Valentin, For C-C bond oxidative addition to TM atoms, see M. R. A. Blomberg et al., J. Am Chem. Soc. 113 (1991) 424. Good luck, Ole Swang ---------------------------------------------------------------- Ole Swang Research scientist, Dr. Scient. SINTEF Applied Chemistry, Dept. of Hydrocarbon Process Chemistry POB 124 Blindern, N-0314 Oslo, Norway. Phone: +47 2206 7429 Email: ole.swang@chem.sintef.no Fax: +47 2206 7350 URL: http://www.sintef.no/units/chem/6630/ole.html ------------------ ._.. ._ ..___ ._ __.. --------------------- _________________________________________________________________________ reply 3 __________________________________________________________________________ Subject: Re: CCL:TM oxidative addition/reductive elimination to the C-C bond Date: Tue, 24 Jun 1997 09:15:08 -0700 From: schrecke@t12.lanl.gov (Georg Schreckenbach) To: Hi Valentin, only a partial answer to your rather general question. >Does ECP provide sufficient accuracy level for these calculations? I don't see why ECP shouldn't be good enough, as long as you choose your ECP, basis set, etc. carefully. >How important are electron correlation and relativistic effects on third >row elements? Relativistic effects are, in my opinion, essential for the third transition row, also important for the second, but usually you can well do without for the first row of transition metals (so it depends on what you mean by "third row"). The use of relativistic ECPs is a well established and valid relativistic method. Correlation effects are typically equally crucial for the transition metal complexes. That's part of the reason why DFT is so popular for them. Best reagrds, Georg P.S. Please summarize! -- ============================================================== Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA ============================================================== _________________________________________________________________________ reply 4 __________________________________________________________________________ Subject: CCL:TM oxidative addition/reductive elimination to the C-C bond Date: Wed, 25 Jun 1997 08:53:42 +0900 (JST) From: smori@utsc3.chem.s.u-tokyo.ac.jp (Seiji Mori) To: chemistry@www.ccl.net CC: Dear Dr. Ananikov: I have experiences of C-C bond forming process you said as to organocopper case . In the reductive elimination from Me3Cu(Me2O) and Me3Cu(H2O), Dorigo and Schleyer (Angew. Chem. Int. Ed. Engl. 1995, 34, 476) and Snyder (J. Am. Chem. Soc. 1995, 117, 11025) show three-centered transition state using all-electron basis set and ECP, respectively. Snyder's ECP results are good agreement with Dorigo's AE results. We (Nakamura, Mori, Nakamura, Morokuma, JACS, 1997, 119, 4887 and Nakamura, Mori, Morokuma, JACS, 1997, 119, 4900) also have shown that in the case of organocopper reaction with acetylene and acrolein. In the acetylene addition, the geometry using relavistic ECP using Dolg et al. are found to be essentially the same as that using AE. (As to second and third-row TM, relavistic effects are not small. See. Pyykko, Chem. Rev. 1988, 88, 563.) In the paper on the conjugate addition to acrolein, we showed TSs in the oxidative addition and reductive elimination. The oxidative addition TS can be viewed as three-centered. Reductive elimination TS can be viewed as not only three-centered but also four-centered. I hope my comment is your help. Sincerely yours, Seiji Mori ################################################### ~ Seiji Mori.(M.Sc.) ~ ~ Graduate student ~ Lab. of Physical Organic Chemistry, Department of Chemistry ~ The University of Tokyo ~ Hongo 7-3-1, Bunkyo-ku, Tokyo 113, JAPAN. ~ email:smori@utsc3.chem.s.u-tokyo.ac.jp ~ TELE FAX：　　+81-3-3812-8099 : -) --- ‾ http://www.chem.s.u-tokyo.ac.jp/Students/smori.html #################################################### __________________________________________________________________________ From CAVALLO@CHEMNA.DICHI.UNINA.IT Mon Jun 30 05:48:55 1997 Received: from CHEMNA.DICHI.UNINA.IT for CAVALLO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.8.3/950822.1) id FAA22380; Mon, 30 Jun 1997 05:34:21 -0400 (EDT) From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V5.0-6 #15194) id <01IKOKGSC7KG000CUY@CHEMNA.DICHI.UNINA.IT> for chemistry@www.ccl.net; Mon, 30 Jun 1997 11:34:47 +0100 (CET) Date: Mon, 30 Jun 1997 11:34:11 +0100 (CET) Subject: MD in various solvents. The unfortunate summary To: chemistry@www.ccl.net Message-id: <01IKOKIFVTPW000CUY@CHEMNA.DICHI.UNINA.IT> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, Some days ago I wrote: > I would like to receive informations on comparisons of MD simulations > in vacuo with simulations done by using explicit solvents. > In particular, how compare in vacuo simulations with those performed > in CHCl3 ? > > Any reference is appreciated. Well, I received several requests for a summary, it means that some peoples around the world are interested to the subject, but... !!! NO INFORMATIONS AT ALL !!! Like nobody has never done such comparisons. Unbelivable. Regards, Luigi -------------------------------------------------------------------------------- | Dr. Luigi Cavallo | | Department Of Chemistry Fax : ++39-81-5527771 | | University Of Naples Ph : ++39-81-5476535 | | Via Mezzocannone 4 Email : cavallo@chemna.dichi.unina.it | | I-80134 Naples, ITALY | -------------------------------------------------------------------------------- From Gerald.Loeffler@univie.ac.at Mon Jun 30 06:48:56 1997 Received: from mailbox.univie.ac.at for Gerald.Loeffler@univie.ac.at by www.ccl.net (8.8.3/950822.1) id GAA22968; Mon, 30 Jun 1997 06:47:09 -0400 (EDT) Received: from gerilap.imp.univie.ac.at (gerilap.imp.univie.ac.at [131.130.80.125]) by mailbox.univie.ac.at (8.8.4/8.8.4) with SMTP id MAA49474 for ; Mon, 30 Jun 1997 12:47:03 +0200 Message-ID: <33B78D95.413B@univie.ac.at> Date: Mon, 30 Jun 1997 12:42:29 +0200 From: Gerald Loeffler Reply-To: Gerald.Loeffler@univie.ac.at Organization: I.M.P. X-Mailer: Mozilla 3.01 (Win95; I) MIME-Version: 1.0 To: Computational Chemistry List Subject: Computational Science in Pharmaceutical Industry Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! Having just come back from ISMB'97 (Intelligent System for Molecular Biology), which was totally dominated (expectedly, one might say) by bioinformatics, I thought I might quickly poll your insight into the Pharmaceutical Industry to help me orient myself in the _practical_ importance of different computational techniques. For instance, it would be very interesting for me to know which percentage of the jobs currently offered by Pharmaceutical Companies are in which area of computational science?! The main areas I'm thinking of are the more traditional 1) docking, molecular modeling, ligand design, the still structure-oriented 2) protein structure prediction, homology modeling, threading and on the other end of the spectrum the obviously so fashionable 3) bioinformatics. Furthermore, do you see a pronounced trend towards (or away from) some of these areas? Thank you - and I'll summarise, of course! gerald -- Gerald Loeffler PostDoc in Theoretical Biochemistry EMail: Gerald.Loeffler@univie.ac.at Phone: +43 1 79730 554 Fax: +43 1 7987153 SMail: I.M.P. - Research Institute of Molecular Pathology Dr. Bohr-Gasse 7 A-1030 Vienna AUSTRIA From msj@fskru5.hre.hydro.com Mon Jun 30 07:48:58 1997 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id HAA23183; Mon, 30 Jun 1997 07:23:07 -0400 (EDT) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id NAA22145; Mon, 30 Jun 1997 13:21:40 +0200 From: "Merethe Sjovoll" Message-Id: <9706301321.ZM22143@fskru5.hre.hydro.com> Date: Mon, 30 Jun 1997 13:21:40 -0600 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Forcefields for organic/inorganic interfaces Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello everyone, I would appreciate very much any reference to publications on molecular mechanics simulations of organic/inorganic interfaces, particularly in the field of scale and corrosion inhibition. I know of the article by Catlow et al. on barium sulfate. Does anybody know of any other references? Best wishes Merethe Sjovoll -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ******************************************************** From gmercier@mail.med.upenn.edu Mon Jun 30 09:48:58 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id JAA23889; Mon, 30 Jun 1997 09:21:31 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id JAA16611 for CHEMISTRY@www.ccl.net; Mon, 30 Jun 1997 09:21:32 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199706301321.JAA16611@mail.med.upenn.edu> Subject: Dan-0411 Bug & Computational Chemistry To: CHEMISTRY@www.ccl.net Date: Mon, 30 Jun 1997 09:21:31 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit HI! As some of you may know, a bug has been uncovered in the PPro and PII chips. See http://www.x86.org/secrets/Dan0411.html For those following Usenet this is not news. Nevertheless, I wonder what impact this will have in CCL applications using PPro and PII chips. I have not seen our community comment of this so I am putting on the "table" :-) The bug is really a deviation from the IEEE Floating Point Standards. The incorrect error flag is set when an float to integer conversion results in an overflow. Does anybody have any experience with or comments on the impact of this bug in common applications like Amber, Gaussian, ADF, etc.? Bye! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.¥ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From stoutepf@carbon.dmpc.com Mon Jun 30 10:49:00 1997 Received: from gatekeeper.es.dupont.com for stoutepf@carbon.dmpc.com by www.ccl.net (8.8.3/950822.1) id KAA25043; Mon, 30 Jun 1997 10:46:12 -0400 (EDT) Received: by gatekeeper.es.dupont.com; id KAA24964; Mon, 30 Jun 1997 10:45:21 -0400 Received: by esds01.es.dupont.com; id AA02798; Mon, 30 Jun 97 10:45:20 -0400 Received: from [158.117.170.103] (esm170103.dmpc.com [158.117.170.103])by carbon.dmpc.com (8.8.5/8.8.5) with ESMTP id KAA08504;Mon, 30 Jun 1997 10:45:04 -0400 (EDT) Message-Id: In-Reply-To: <01IKOKIFVTPW000CUY@CHEMNA.DICHI.UNINA.IT> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora Pro 3.1 for Macintosh Date: Mon, 30 Jun 1997 10:44:58 -0400 To: cavallo@chemna.dichi.unina.it From: Pieter Stouten Subject: Re: CCL:MD in various solvents. The unfortunate summary Cc: chemistry@www.ccl.net On 97/06/30 at 11:34 +0100, wrote: >> I would like to receive informations on comparisons of MD simulations >> in vacuo with simulations done by using explicit solvents. >> [...] > !!! NO INFORMATIONS AT ALL !!! > This is the only work I know of: S. Yun-yu, W. Lu & W.F. Van Gunsteren, "On the approximation of solvent effects on the conformation and dynamics of cyclosporin A by stochastic dynamics simulation techniques", Molec. Simulation 1988, 1, 369-388. It compares water MD, CCl4 MD and vacuum SD. Hope this helps, Pieter -- Pieter Stouten || Nothing shocks me; Computer Aided Drug Design Group || The DuPont Merck Pharmaceutical Company || I am a scientist! P.O. Box 80500, Wilmington, DE 19880-0500 || Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 9090 || Internet: stoutepf@carbon.dmpc.com || Indiana Jones Web: http://www.halcyon.com/stouten/ || From hinsen@lmspc1.ibs.fr Mon Jun 30 10:50:57 1997 Received: from ibs.ibs.fr for hinsen@lmspc1.ibs.fr by www.ccl.net (8.8.3/950822.1) id KAA25054; Mon, 30 Jun 1997 10:46:57 -0400 (EDT) Received: from lmspc1.ibs.fr (hinsen@lmspc1.ibs.fr [192.134.36.141]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id QAA04233; Mon, 30 Jun 1997 16:47:30 +0200 Received: (from hinsen@localhost) by lmspc1.ibs.fr (8.8.5/8.8.5) id QAA28729; Mon, 30 Jun 1997 16:46:21 +0200 Date: Mon, 30 Jun 1997 16:46:21 +0200 Message-Id: <199706301446.QAA28729@lmspc1.ibs.fr> From: Konrad Hinsen To: gmercier@mail.med.upenn.edu CC: CHEMISTRY@www.ccl.net In-reply-to: <199706301321.JAA16611@mail.med.upenn.edu> (gmercier@mail.med.upenn.edu) Subject: Re: CCL:G:Dan-0411 Bug & Computational Chemistry > The bug is really a deviation from the IEEE Floating Point Standards. > The incorrect error flag is set when an float to integer conversion > results in an overflow. > > Does anybody have any experience with or comments on the impact > of this bug in common applications like Amber, Gaussian, ADF, etc.? For Fortran programs like the ones you mentioned, the treatment of floating point errors is left to the Fortran library provided by the compiler. As far as I know the Fortran standard does not specify the response to such errors; I suppose most libraries would terminate the program with an error message. Anyway, a program that would ever let such a situation happen would have a bug. It wouldn't work on other machines, for example. So I am not really worried by this problem. It matters only to programs that provide some form of exception handling, but Fortran programs can't do that. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From shubin@email.unc.edu Mon Jun 30 15:49:02 1997 Received: from listserv.oit.unc.edu for shubin@email.unc.edu by www.ccl.net (8.8.3/950822.1) id OAA27206; Mon, 30 Jun 1997 14:50:44 -0400 (EDT) Received: from NO-IDENT-SERVICE@login1.isis.unc.edu (port 3345 [152.2.25.131]) by listserv.oit.unc.edu with ESMTP id <224641-2823>; Mon, 30 Jun 1997 14:20:00 -0400 Received: by email.unc.edu id <15380-5324>; Mon, 30 Jun 1997 14:20:53 -0400 Date: Mon, 30 Jun 1997 14:20:39 -0400 (EDT) Sender: Shubin Liu From: Shubin Liu X-Sender: shubin@login1.isis.unc.edu To: chemistry Subject: CCL: calculate exchange energy from Hartree-Fock wavefunction Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, All: I recently hope to calculate explicitly the exchange energy of atoms from the restricted Hartree-Fock wavefunction of Clementi and Roetti. I obtained the right answer from atoms with 1s and 2s orbitals, but found something wrong for those with 2p or other orbitals. I guess it may be related to my incorrect treatment of spherical harmonic polynomials when l>=1. Can anyone point out how to do that? Thank a lot! Shubin ............................................................................. Shubin Liu Department of Chemistry Email: shubin@email.unc.edu Kenan Hall A207, CB# 3290 sliu@mulliken.chem.unc.edu University of North Carolina Home Page: http://www.unc.edu/‾shubin Chapel Hill, NC 27599-3290 Tel : (919) 962-0150 (Office) USA Fax : (919) 962-2388 ............................................................................. From sundararajan_vijayakumar@merck.com Mon Jun 30 15:52:44 1997 Received: from igw2 for sundararajan_vijayakumar@merck.com by www.ccl.net (8.8.3/950822.1) id OAA27230; Mon, 30 Jun 1997 14:53:16 -0400 (EDT) Received: from igw2.merck.com; Mon, 30 Jun 1997 14:51:53 -0400 Message-Id: <199706301851.OAA26576@igw2> Received: by ngatekeeper.merck.com via smap (3.1) id xma026265; Mon, 30 Jun 97 14:51:34 -0400 Date: Mon, 30 Jun 1997 14:12:00 -0400 From: "Vijayakumar, Sundararajan" Subject: RE: CCL:MD in various solvents. The unfortunate summary To: cavallo@chemna.dichi.unina.it, Pieter Stouten Cc: chemistry@www.ccl.net, "D.L. Beveridge" MIME-version: 1.0 Content-type: text/plain >> On 97/06/30 at 11:34 +0100, wrote: >> I would like to receive informations on comparisons of MD simulations >> in vacuo with simulations done by using explicit solvents. >> [...] > !!! NO INFORMATIONS AT ALL !!! > >> This is the only work I know of: S. Yun-yu, W. Lu & W.F. Van Gunsteren, "On >> the approximation of solvent effects on the conformation and dynamics of >> cyclosporin A by stochastic dynamics simulation techniques", Molec. >> Simulation 1988, 1, 369-388. It compares water MD, CCl4 MD and vacuum SD. >> Hope this helps, >> Pieter I would like to add that there are a number of papers from Prof. David Beveridge's lab at Wesleyan University examining the effects of Implicit/Explicit Solvation and in vacuo on protein and DNA systems, using the Gromos Force Field. The group has also carried out studies comparing different solvation models and counter ion treatment for oligonucleotides employing AMBER and GROMOS force fields. I don't have the references handy right now but a simple literature search should find some of the recent papers! Hope this helps.. Vijay Sundararajan Vijayakumar Merck & Co.,Inc. RY84-26 P.O. Box 2000 126 E.Lincoln Ave. Rahway, NJ 07065. Voice: (908) 594-5388 Fax: (908) 594-7993 E-mail: vijay@merck.com From uucp@msi.com Mon Jun 30 20:49:03 1997 Received: from bioc1.msi.com for uucp@msi.com by www.ccl.net (8.8.3/950822.1) id UAA29044; Mon, 30 Jun 1997 20:25:34 -0400 (EDT) Received: by bioc1.msi.com (5.64/0.0) id AA24788; Mon, 30 Jun 97 17:25:00 -0700 Received: from news.msi.com(146.202.0.224) by bioc1.msi.com via smap (V2.0) id xma024776; Mon, 30 Jun 97 17:24:31 -0700 Received: by news.msi.com (4.1/SMI-4.1) id AA08588; Mon, 30 Jun 97 17:18:06 PDT Newsgroups: msi.comp-chem-list Path: uucp From: Bob Funchess Subject: Re: CCL:CHARMM/SGI problem X-Nntp-Posting-Host: iris76 Content-Type: text/plain; charset=us-ascii To: Troy Wymore Message-Id: <33B84E39.59E2@msi.com> Sender: uucp@msi.com Content-Transfer-Encoding: 7bit Organization: Molecular Simulations Inc. References: Mime-Version: 1.0 Date: Tue, 1 Jul 1997 00:24:25 GMT X-Mailer: Mozilla 3.0Gold (X11; I; IRIX 6.2 IP22) Troy Wymore wrote: > dynamics unformat input_unit 1 output_unit 2 > > I get the following on the screen (not in output file): > > sue: unformatted io not allowed > apparent state: unit 2 named mic_subpn2_dyn5c.trj > last format: > lately reading sequential unformatted external IO > *** Execution Terminated (103) *** This may seem obvious, but that's what makes it easy to overlook: did you check to make sure you opened unit 2 as FILE and not CARD? I usually use the same script with slight modifications to do the FORM and UNFORM, and about a quarter of the time I forget to invert the file types on the first run. -- Dr. Robert B. Funchess bobf@msi.com Senior Scientist, Scientific Support Voice (619) 458-9990 x738 Molecular Simulations Inc. FAX (619) 458-0431 9685 Scranton Road San Diego, CA 92121-3752 http://www.msi.com/ From XIENING@MEENA.CC.UREGINA.CA Mon Jun 30 22:49:03 1997 Received: from veena.cc.uregina.ca for XIENING@MEENA.CC.UREGINA.CA by www.ccl.net (8.8.3/950822.1) id WAA29296; Mon, 30 Jun 1997 22:41:48 -0400 (EDT) Received: from meena.cc.uregina.ca by meena.cc.uregina.ca (PMDF V5.1-8 #20153) id <01IKP3LL1IHSAJKPE3@meena.cc.uregina.ca> for chemistry@www.ccl.net; Mon, 30 Jun 1997 20:41:45 CST Date: Mon, 30 Jun 1997 20:41:44 -0600 (CST) From: Ning Xie Subject: Reviews on Gaussian & Hyperchem In-reply-to: To: chemistry@www.ccl.net Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Hi, everybody, I'm new in molecular modeling area and I need some reviews on Gaussian and Hyperchem (papers published and discussions on the net). I'm wondering if there is anybody out there who is experienced in the area would share his/her knowledge and provide some references? Thank you very much for you help. ========================================================================= | NING XIE Tel: (306)585-5262 (O) | | Chemistry Department (306)585-2184 (H) | | University of Regina Fax: (306)585-4894 | | Regina, SK E-Mail: xiening@meena.cc.uregina.ca | | Canada S4S 0A2 | =========================================================================