From mrigank@imtech.ernet.in Tue Mar 22 03:43:40 1994 Received: from relay1.UU.NET for mrigank@imtech.ernet.in by www.ccl.net (8.6.4/930601.1506) id CAA17763; Tue, 22 Mar 1994 02:44:15 -0500 Received: from uucp5.uu.net by relay1.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwihi23045; Tue, 22 Mar 94 02:44:13 -0500 Received: from sangam.UUCP by uucp5.uu.net with UUCP/RMAIL ; Tue, 22 Mar 1994 02:44:14 -0500 Received: by sangam.ncst.ernet.in (4.1/SMI-4.2-ERNET-relay) with UUCP id AA27763; Tue, 22 Mar 94 05:17:58+0530 Received: from imtech.UUCP by ern.doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA19969; Tue, 22 Mar 94 00:57:59+0530 Message-Id: <9403211927.AA19969@ern.doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Tue, 22 Mar 94 00:45:46 +0530 Date: Tue, 22 Mar 94 00:45:46 +0530 From: "Dr. Mrigank" To: chemistry@ccl.net Subject: bi-furcated [tricentered] h-bonds X-Vms-Mail-To: CHEM,MRIGANK Hi In some of our MD simulations of DNA we observ bifircated h-bons. some of therese are seen in crystal or NMR also. Can some pls. help me in what DNA molecule and what kind of such bonds are seen. secondly i want to findout are they seen in proteins as well. Do they have functional meaning Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\Fax +91 172 40985 ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From cqsimpson@halnet.com Tue Mar 22 09:43:45 1994 Received: from interlock.halnet.com for cqsimpson@halnet.com by www.ccl.net (8.6.4/930601.1506) id JAA20443; Tue, 22 Mar 1994 09:43:08 -0500 Received: by interlock.halnet.com id AA06992 (InterLock SMTP Gateway 1.1 for chemistry@ccl.net); Tue, 22 Mar 1994 08:42:50 -0600 Received: by interlock.halnet.com (Internal Mail Agent-1); Tue, 22 Mar 1994 08:42:50 -0600 Date: Tue, 22 Mar 1994 08:42:29 -0600 From: cqsimpson@halnet.com (Charlie Simpson) Message-Id: <9403221442.AA23362@cre2.duncan.tech.halnet.com> To: chemistry@ccl.net Subject: Summary of replys to Fe Basis & Surface Netters: Thanks to all who responded to my inquiry. Respectfully, Charlie Simpson ************************** >Original Inquiry > >Fellow Netters: > >I am interested in the interaction of organic molecules with Fe surfaces using >a MM/MD approach. This project requires that the Fe atom charges be as >realistic as possible. Currently, my approach is to calculate the >electrostatic potential of my Fe surface and then fit charges to it. Three >questions come to my mind I would like your opinions on: > >1) Can anyone recceommend a suitable Fe basis set for this sort of >calculation? My Fe surface could potentially have up 3000 atoms. Soo,...the >smallest basis set I could get away with would be great. > >2) What level of theory, beyond HF, would be reasonable to go to considering >the number of atoms I might be considering? > >3) Finally, has anyone else looked at this type of problem before? Are there >Fe surfaces with fitted charges in the literature that any of you know of? > >Any comments or suggestions you may have are welcome. I'll summarize the >responses early next week. Many thanks in advance! > > > ************************ > > ... > 1) Basis set: > You'll definitely need an ECP basis for the Fe cluster. I'd recommend > the model potentials of Huzinaga, rather than the pseudopotentials of Hay. > Most surface science people I know use these (for good reason). > > 2) Level of theory: > If you are going to include ANY level of electron correlation, it will have > to be through DFT: for your exchange potential, use the X-alpha approx. for > starters, then, if possible use something like the 'non-local' exchange > correction due to Becke. > > *********************** > > Charlie - > > I've done some molecular modeling with iron oxide (goethite) using CHARMm > and of course, bumped up against the same problem you mention. Note > todays posting about AMPAC 5, parameterized for iron. Perhaps this would > help. I also have some references on iron modeling, mostly in reference > to ions in water, but also for iron complexes. > > Bader, J Phys Chem, v96, p6423 (1992) > Schilling, JACS, v108, p582 (1986) > Curtiss, J electrochem Soc, v138, p2032 (1991) > Curtiss, J Chem Phys, v86, p2319 (1987) > Halley, Ber Bunsenges Chem, v91, p491 (1987) > Curtiss, Chem Phys, v133, p89 (1989) > > Hope this helps. > > Regards, > Bev > > Beverly Bendiksen > Research Associate > Calgon Corporation > Pittsburgh, PA > (412)7778862 voice (412)7778714 fax > > ************************ > > Dear Netters, > > Semichem is pleased to announce AMPAC 5.0 with Graphical User Interface > to be released May 2, 1994. AMPAC 5.0 features MJS Dewar's new SAM1 semi- > empirical method and now includes parameters for iron (Fe). Our program > offers state-of-the-art semiempirical methodology in an easily accessible > format, supported by Semichem's expert customer service. We will demon- > strate the new version of AMPAC at the American Chemical Society Meeting > in San Diego next week in Booth 1008. AMPAC runs on virtually every plat- > form and our Graphical User Interface uses the popular X-Windows/Motif > protocol for compatibility and seamless network access. > > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- > DR. ANDREW HOLDER > President, Semichem > > Semichem, Inc. || Internet Addr: aholder@vax1.umkc.edu > 7128 Summitt || Phone Number: (913) 268-3271 > Shawnee, KS 66216 || FAX Number: (913) 268-3445 > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- > > ************************* > > Charlie, > > The problem you describe is of great interest to anyone involved in > modeling surface/interface phenomena, and a lot of time has been and > is being spent on trying to answer your questions for a variety of > surfaces. People working on modeling heterogeneous catalyst > surfaces are particularly active in this area, and maybe that is > your area of interest also. > > I have personally been involved in modeling metal oxide > surfaces for a few years and have collected a bunch of references on > the subject of assigning surface charges. There is no "right" > answer, obviously, since the distribution of charge or electron > density is a continuum phenomenon, so by definition the assignment > of point charge values to atomic sites on your surface is an > approximation. It seems to me therefore, that perhaps the most > important consideration in assigning charges to model surfaces is > consistency, especially when surfaces of different composition are > being compared. This can lead to problems since there are no > treatments that I'm aware of that have been comprehensively applied > and validated for a large enough range of elements and compounds to > be taken as a "universal" approach. > > An alternative to high level theoretical calculations to > determine charge distribution is experiment, specifically X-ray > structure determination, the results of which are directly related > to electron distribution. One might argue that this approach is the > most "correct" of all. The limitation of the absolute correctness > of this method is that the effective atomic radii used to determine > the electron population "resident" on a given center are more or > less arbitrarily chosen introducing a certain amount of subjectivity > to the ultimate values generated. You might also consider using the > results of electronic spectroscopy in determining local electronic > configurations. > > Finally, if you are only considering pure iron surfaces and > you have a database of experimental results to correlate with your > calculations, you could take the empirical approach and assign > arbitrary charges and scale them until the results of your > simulations are in agreement with the experiments. > > At any rate, here are some references that may be of > interest to you. > > Structure and Bonding in Crystals, Vols. I and II, O'Keeffe and > Navrotsky, eds., Academic Press 1981 > > Electronic structure of surfaces and of adsorbed species, J.B. > Pendry, Phil Trans R. Soc. London A(1992) 341, p 293-300. > > The quantum chemical basis of the catalytic reactivity of transition > metals, R.A. van Santen et al., ibid (previous ref.) p 269 > > There are a bunch of other papers related to the subject in this > vol. of Phil Trans. > > D.M. Sherman, Phys. Chem. Min. 12, (3), p 161, (1985) > (deals with the electronic structure of hematite) > > > > Let me know if you find something that works really well. > > Michael Sennett > US Army Research Laboratory > msennet@watertown-emh1.army.mil > > > > ================================================================================ Charlie Simpson Ph.D. cqsimpson@halnet.com Halliburton Energy Services P.O. Box 1431 Phone 405/251-4564 Duncan, OK 73536-0438 Fax 405/251-3218 We have staked the whole future of the American civilization, not upon the power of government, far from it. We have staked the future...upon the capacity of each and all of us to govern ourselves, to control ourselves, to sustain ourselves, according to the Ten Commandments of God. James Madison ================================================================================ From h.rzepa@ic.ac.uk Tue Mar 22 12:43:47 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id MAA22316; Tue, 22 Mar 1994 12:13:23 -0500 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <03566-0@punch.ic.ac.uk>; Tue, 22 Mar 1994 17:12:53 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA24066; Tue, 22 Mar 94 17:12:43 GMT Message-Id: <9403221712.AA24066@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 22 Mar 1994 17:12:52 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: TIF Group 4 Fax compression Some time ago, when ACS introduced this unusual compression format, there was discussion of good programs to read the format. I can now add another, the Macintosh GraphicConverter by Thorsten Lemke, V 1.7.8. Highly recommended for a huge variety of graphical file types, including the rarely supported SGI rgb format. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.02, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804 http://www.ch.ic.ac.uk/rzepa.html From abby@mercury.aichem.arizona.edu Tue Mar 22 12:46:25 1994 Received: from mercury.aichem.arizona.edu for abby@mercury.aichem.arizona.edu by www.ccl.net (8.6.4/930601.1506) id MAA22451; Tue, 22 Mar 1994 12:27:52 -0500 Received: by mercury.aichem.arizona.edu (5.57/Ultrix3.0-C) id AA17360; Tue, 22 Mar 94 10:18:00 -0700 Date: Tue, 22 Mar 1994 10:14:18 -0700 (MST) From: Abby Parrill Subject: computational chemistry experiments To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII It seems that my reply to the request for a computational chemistry book has elicited some interest. For those of you who are interested, it is put out by Wavefunction, Inc. Their phone number is (714) 955-2120 and their FAX number is (714) 955-2118. Their is no edition number listed in the book (copyright 1993). It was written to be compatible with the abilities of SPARTAN, though the experiments described within it are certainly not limited to that software. __________________________________________________________ Abby Parrill Chemistry Department Artificial Intelligence in Chemistry Laboratory The University of Arizona abby@mercury.aichem.arizona.edu __________________________________________________________ From wolpert@neon.chem.utk.edu Tue Mar 22 13:43:52 1994 Received: from neon.chem.utk.edu for wolpert@neon.chem.utk.edu by www.ccl.net (8.6.4/930601.1506) id MAA22595; Tue, 22 Mar 1994 12:45:58 -0500 Received: by neon.chem.utk.edu (4.0/1.34) id AA18201; Tue, 22 Mar 94 09:46:15 PST Date: Tue, 22 Mar 94 09:46:15 PST From: wolpert@neon.chem.utk.edu (Edward Wolpert) Message-Id: <9403221746.AA18201@neon.chem.utk.edu> To: CHEMISTRY@ccl.net Subject: Tek help with chiron needed... Netters- We've got chiron on a vax cluster going here, and want users to be able to log into the vax from a unix system. (esv mips box) However, the chiron needs a 41xxtek terminal/emulator to work right. Our xterm for the unix box can only handle 4014. I was wondering if anyone knew of public domain emulator packages (under X11R4/X11R5) that could work, or other ideas. Thanks. Virtually, Edward Wolpert --------------------------- wolpert@utk.edu | System Administrator wolpert@osti.slip.utk.edu | Systems Programmer pa153568@utkvm1.utk.edu | Graduate Chemistry Student --------------------------- From CHE9985@ubvms.cc.buffalo.edu Tue Mar 22 15:43:47 1994 Received: from ubvmsb.cc.buffalo.edu for CHE9985@ubvms.cc.buffalo.edu by www.ccl.net (8.6.4/930601.1506) id PAA24162; Tue, 22 Mar 1994 15:15:54 -0500 From: Received: from ubvms.cc.buffalo.edu by ubvms.cc.buffalo.edu (PMDF V4.2-14 #5889) id <01HA9ZE9CKZK8Y8L4T@ubvms.cc.buffalo.edu>; Tue, 22 Mar 1994 15:09:55 EST Date: Tue, 22 Mar 1994 15:09:55 -0500 (EST) Subject: CCL:Does Anyone Have Atomic Wave Functions Data File(s)? To: chemistry@ccl.net Message-id: <01HA9ZE9DX7M8Y8L4T@ubvms.cc.buffalo.edu> Organization: University at Buffalo X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: CHE9985 MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netter: I am looking for Relativistic or Non-relativistic atomic wave functions that has been input to a data file. For example, McLean & McLean's Roothaan-Hartree-Fock Atomic Wave Functions for Z=55-92 are fine. I understand it is in printed form (Atomic Data and Nucl. Data Table 26, 197-381(1981)) but I would appreciate very much if you can save me a lot of time and help avoid typing errors by giving me the electronic form of it. Functions with Gaussian basis sets are welcome, too. Thanks in advance. Z. Su Dept. of Chem., SUNY at Buffalo From KEWISE@aardvark.ucs.uoknor.edu Tue Mar 22 16:43:45 1994 Received: from aardvark.ucs.uoknor.edu for KEWISE@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id PAA24353; Tue, 22 Mar 1994 15:49:40 -0500 From: Message-Id: <199403222049.PAA24353@www.ccl.net> Date: Tue, 22 Mar 94 14:50 CST Subject: Fe parameterization in AMPAC5 To: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" I saw the announcement of AMPAC5 and saw that it is parameterized for iron. We are doing calculations on metalloporphyrins in our group using several different methods, but have been unable to do calculations on Fe-porphyrin using semi-empirical methods (MNDO) due to the lack of Fe parameterization. Does anyone know if AMPAC5 will be useful for this sort of application? We will probably be using LDF methods for final optimizations and frequency calculations but a speedier method would be useful for quick jobs. Any responses on this topic would be appreciated. Kris Wise KEWISE@aardvark.ucs.uoknor.edu From epw@ppco.com Tue Mar 22 16:48:38 1994 Received: from ppco.com for epw@ppco.com by www.ccl.net (8.6.4/930601.1506) id QAA24815; Tue, 22 Mar 1994 16:38:33 -0500 Received: from epwpc (epwpc.ppco.com) by ppco.com (4.1/SMI-4.1) id AA16479; Tue, 22 Mar 94 15:38:24 CST Message-Id: <9403222138.AA16479@ppco.com> X-Sender: epw@charon.ppco.com Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 22 Mar 1994 15:37:19 +0000 To: chemistry@ccl.net From: epw@ppco.com (Dr. Eric P. Wallis) Subject: Free-Energy Calculations X-Mailer: Dear Netters, I am looking for a code which I can use to calculate the free-energy of solvation at infinite dilution. I need it to be flexible enough that I could incorporate my potentials into it. Any help would be appreciated. Thanks, Eric *************************************************************** * Dr. Eric P. Wallis * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** From MARTIN@cmda.abbott.com Tue Mar 22 18:43:51 1994 Received: from abtlabs.abbott.com for MARTIN@cmda.abbott.com by www.ccl.net (8.6.4/930601.1506) id SAA25950; Tue, 22 Mar 1994 18:16:30 -0500 Received: from randb.pprd.abbott.com (randb.abbott.com) by abtlabs.abbott.com with SMTP id AA14511 (5.65c/IDA-1.4.4 for ); Tue, 22 Mar 1994 17:13:26 -0600 Received: from DECNET-MAIL (MARTIN@CMDA) by RANDB.ABBOTT.COM (PMDF #2795 ) id <01HAA3UYQN34BYS3XB@RANDB.ABBOTT.COM>; Tue, 22 Mar 1994 17:16:13 CST Date: 22 Mar 1994 17:16:13 -0600 (CST) From: MARTIN%CMDA Subject: Molecular Graphics Society Chicago Meeting Abstract Deadline Extended To: chemistry@ccl.net, olson@scripps.edu, nicole@tripos.com Message-Id: <01HAA3UYQN36BYS3XB@RANDB.ABBOTT.COM> X-Envelope-To: chemistry@ccl.net, olson@scripps.edu, nicole@tripos.com X-Vms-To: RANDB::IN%"chemistry@ccl.net",RANDB::IN%"olson@scripps.edu",RANDB::IN%"nicole@tripos.com" X-Vms-Cc: MARTIN Mime-Version: 1.0 Content-Transfer-Encoding: 7BIT ======================================================= ANNOUNCEMENT "MOLECULAR GRAPHICS AT THE FRONTIER" 13TH ANNUAL CONFERENCE OF THE MOLECULAR GRAPHICS SOCIETY NORTHWESTERN UNIVERSITY, EVANSTON IL JULY 9-13 REVISED ABSTRACT DEADLINE - APRIL 15TH, 1994 ======================================================== Due to mailing delays many members did not receive the meeting registration packet and information on abstract submission until after the March 15th deadline had passed. The deadline has been extended to April 15th, 1994. Abstracts can be mailed to: Dr. Arthur Olson Molecular Biology, MB5 (room MB112) The Scripps Research Institute 10666 N. Torrey Pines Road La Jolla, CA 92037 *FAX (619) 554 6860 e-mail to: olson@scripps.edu If you need a copy of the registration packet, or instructions on submitting an abstract, contact: Peggy Graber (619) 554-2526; e-mail graber@scripps.edu =========================================================== From elewars@alchemy.chem.utoronto.ca Tue Mar 22 18:48:46 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id SAA25869; Tue, 22 Mar 1994 18:03:52 -0500 Received: from localhost (elewars@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id SAA07003 for chemistry@ccl.net; Tue, 22 Mar 1994 18:00:48 -0500 Date: Tue, 22 Mar 1994 18:00:48 -0500 From: "E. Lewars" Message-Id: <199403222300.SAA07003@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: Books for teaching computational chem "Experiments in Computational Orgenic Chemistry", by Hehre, Burke, Shusterman and Pietro, which has recently been recommended on the net, is an excellent book for showing the capabilities of computational chem in hands-on work. It works most naturally with Wavefunction's SPARTAN program, but should be adaptable to, e.g. Gaussian with some success. "Exploring Chemistry With Electronic Structure Methods" by Foresman and A. Frisch of Gaussian Inc is a very instructive book for those getting into comp chem. Unlike the Wavefunction book, it is devoted essentially entirely to ab initio calculations ("Experiments.." deals with mechanics, semiemp and ab initio), and input is limited to the Z-matrix (with a nod at cartesians), while results must be interpreted by poring over the printed output, unless you are lucky enough to have a program that will create Gaussian input from mousedrawn structures, and bring wavefunctions to life, animate normal modes, etc etc. But "Exploring...." has plenty of valuanble information, and is well worth reading [students read studying]. As for software, the only integrated MM, semiempirical, ab initio cum supergraphics comp chem program I know of is SPARTAN. ===== From jle@world.std.com Tue Mar 22 19:43:47 1994 Received: from news.std.com for jle@world.std.com by www.ccl.net (8.6.4/930601.1506) id SAA26268; Tue, 22 Mar 1994 18:58:49 -0500 Received: from world.std.com by news.std.com (5.65c/Spike-2.1) id AA02450; Tue, 22 Mar 1994 18:58:43 -0500 Received: by world.std.com (5.65c/Spike-2.0) id AA04953; Tue, 22 Mar 1994 18:58:42 -0500 Date: Tue, 22 Mar 1994 18:58:42 -0500 From: jle@world.std.com (Joe M Leonard) Message-Id: <199403222358.AA04953@world.std.com> To: chemistry@ccl.net Subject: Moment of inertia from G92 Stupid question here... How can one get the moment of inertia (or, moments of intertia?) from G92. I've found the rotational constants, but can't see anything obvious for anything else... Thanks in advance, Joe Leonard jle@world.std.com From sling@euclid.chem.washington.edu Tue Mar 22 20:43:51 1994 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.4/930601.1506) id UAA26760; Tue, 22 Mar 1994 20:23:50 -0500 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA30473; Tue, 22 Mar 1994 17:24:05 -0800 Date: Tue, 22 Mar 1994 17:24:05 -0800 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9403230124.AA30473@euclid.chem.washington.edu> To: CHEMISTRY@ccl.net Subject: NuBus Stupid question about Apple MacIntosh: What is NuBus? Is it going to be outdated? Thanks! Song Ling From TANG@Kitten.Chem.uh.edu Tue Mar 22 21:43:50 1994 Received: from Kitten.Chem.uh.edu for TANG@Kitten.Chem.uh.edu by www.ccl.net (8.6.4/930601.1506) id VAA27026; Tue, 22 Mar 1994 21:26:11 -0500 Date: Tue, 22 Mar 1994 20:26:01 -0600 (CST) From: "Tang, Huang (UH-Chem)" To: chemistry@ccl.net Message-Id: <940322202601.23a0295e@Kitten.Chem.uh.edu> Subject: info for GAMESS-UK needed Dear Netters: I remember not long ago someone posted a summary about GAMESS-UK package. Could anyone please tell me again how to contact the person(s) in charge of releasing this package? Is GAMESS-UK version capable of doing MP2 optimization and frequency (via conventional, direct, or semidirect etc methods)? Thanks in advance. -------- _ Huang TANG _| ~- Chem. Dept, U. of Houston \, _} Houston, Texas 77204-5641 \( e-mail: tang@kitten.chem.uh.edu phone: (713) 743-3269 From jkl@ccl.net Tue Mar 22 22:43:49 1994 Received: from hawkeye.ccl.net for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id WAA27380; Tue, 22 Mar 1994 22:07:34 -0500 From: Jan Labanowski Received: from localhost for jkl@ccl.net by hawkeye.ccl.net (8.6.4/920428.1525) id WAA23266; Tue, 22 Mar 1994 22:07:34 -0500 Date: Tue, 22 Mar 1994 22:07:34 -0500 Message-Id: <199403230307.WAA23266@hawkeye.ccl.net> To: chemistry@ccl.net Subject: Your coordinator's grievances In-Reply-To: Mail from '"Tang, Huang (UH-Chem)" ' dated: Tue, 22 Mar 1994 20:26:01 -0600 (CST) Cc: jkl@ccl.net Dear Netters, it is your "coordinator" speaking... I see lately some messages which may appear to be useless to most of the 2000+ subscribers on the list. I see also many very useful ones... I am not posting this to damp the discussions. I am just asking for more interesting discussions. I may be wrong ("the beauty is in the eye of the beholder", and you can always think that this message does not concern you personally...). Please review the help file for the list (it can be obtained by sending: help chemistry to MAILSERV@ccl.net) and try to understand that if you are the only person who may be interested in the answer to your question, your question was not worth asking (unless you are better than all of us humans...). Also remember that this list is on Computational Chemistry. There are many newsgroups and lists for specific topics outside Comp.Chem. I provided fairly recent overview of electronic lists in the ./info/electronic-lists subdirectory of the CCL ftp/gopher on www.ccl.net. Also, before you ask your question, try to review the past discussions on the topic. The archives of the list can be thoroughly searched for keywords and topics. Please send a message: help search to MAILSERV@ccl.net to find out more about searching the list. Learning the regular expressions and logic never hurts... Some questions have been asked before and answered. Do not start from scratch, since you have better ways to get where eagles dare... Sorry if my pH and LUMO was low today, but I am trying to do my job... Jan Labanowski Ohio Supercomputer Center jkl@ccl.net