From netshark@mail2.esoterica.pt Sat Dec 21 09:11:05 1996 Received: from mithlond for netshark@mail2.esoterica.pt by www.ccl.net (8.8.3/950822.1) id IAA12511; Sat, 21 Dec 1996 08:48:29 -0500 (EST) Received: from Esoterica.esoterica.pt by mail2.esoterica.pt with smtp (Linux Smail3.1.29.1 #2) id m0vbSmY-0014zVC; Sat, 21 Dec 96 14:52 GMT Message-Id: <2.2.32.19961221133934.006d639c@mail2.esoterica.pt> X-Sender: netshark@mail2.esoterica.pt X-Mailer: Windows Eudora Pro Version 2.2 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 21 Dec 1996 13:39:34 +0000 To: chemistry@www.ccl.net From: Net Shark Subject: Re: FW: Warning of a virus (appology) Sorry if i've offended anyone in here,it wasn't my intention.I didn't even knew this was a mailing list. I was pissed off,because lots of people sit back and relax,and enjoy letting the newbies spread this,with- out giving them any help whatsoever...;but to reply to my offensive(i admit that) message,those people were ALWAYS ready... Having an average of +100 messages/A DAY in my mailbox, you cannot imagine the # of chain letters,false virus warnings and spams i get.Some time ago,i had the atti- tude of those people(let this crap flow freely);nowadays i try to warn them about this...maybe in the future i'll report to their ISP about this...because if some of you spread this innocently,others do it on purpose.... Enough spamming...8-) My apologies: ------------------------------------------------------------- 8-)) Alex Marinho (Need4Speed addict & CM2 guru) IRC:Net_Shark/Vigilante (#CESE #Disney #PORTUGAL) mailto:netshark@mail2.esoterica.pt mailto:netshark@usa.net mailto:net_shark@hotmail.com The purpose of the net: 'I come to create a new country called chaos,and a new government called anarchy....all for you' Tommy Lee Jones-Blown Away Porto Portugal ------------------------------------------------------------- From ccl@www.ccl.net Tue Dec 17 08:10:13 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id HAA02074; Tue, 17 Dec 1996 07:41:30 -0500 (EST) Received: from chemistry.leeds.ac.uk for darrena@chem.leeds.ac.uk by bedrock.ccl.net (8.8.3/950822.1) id HAA19357; Tue, 17 Dec 1996 07:41:27 -0500 (EST) Received: from [129.11.12.108] (chmmac30.leeds.ac.uk [129.11.12.108]) by chemistry.leeds.ac.uk (8.6.10/8.6.11) with ESMTP id MAA29998 for ; Tue, 17 Dec 1996 12:41:13 GMT Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 17 Dec 1996 12:40:03 +0000 To: chemistry@ccl.net From: Darren Andrews Subject: MD Viewer CCL'ers, I am looking for an application for the Mac that will look at output from MD packages and display molecules. Preferrably it would also be able to examine bond angles and lengths, energy, temperature, etc., and be able to output this as a text file. Darren Andrews. University of Leeds, School of Chemistry, Leeds. LS2 9JT. England. Darren.Andrews@man.ac.uk Tel: 0113 233 6549. Fax: 0113 233 6565. From adler@pulsar.cs.wku.edu Tue Dec 17 23:10:20 1996 Received: from axp1.wku.edu for adler@pulsar.cs.wku.edu by www.ccl.net (8.8.3/950822.1) id WAA21069; Tue, 17 Dec 1996 22:50:42 -0500 (EST) Received: from pulsar.cs.wku.edu by axp1.wku.edu (MX V4.3 Alpha) with SMTP; Tue, 17 Dec 1996 21:50:39 CST Received: by pulsar.cs.wku.edu (SMI-8.6/SMI-SVR4) id VAA13918; Tue, 17 Dec 1996 21:50:06 -0600 From: adler@pulsar.cs.wku.edu (Allen Adler) Message-ID: <199612180350.VAA13918@pulsar.cs.wku.edu> Subject: Re: James Stewart's article To: chemistry@www.ccl.net Date: Tue, 17 Dec 1996 21:50:06 -0600 (CST) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit James Stewart cleared up a number of misconceptions I have had about MOPAC 7 in his candid posting. I just have a few more questions. > I would like to reiterate: MOPAC 7 is NOT intended for production > work. It should NOT be used by users. It is intended to be a > public-domain source of code for program developers. (1) Does that mean that the code can be quoted in a book on MOPAC? (2) Does that mean that it is ok to develop and distribute a CWEB or FWEB file which produces MOPAC 7, with or without its bugs, and a thorough documentation of the resulting program? (Not that I am capable of doing it...) > There are about 300 to 400 known errors in MOPAC 7. The errors that > users have reported are known bugs. Is there a complete list of known bugs available? > All bugs detected in MOPAC 7 have already been removed. The corrected > program is called MOPAC 93. > > This copyrighted program is intended for users. It can be obtained > from the QCPE. There is no license fee for academic users, the > license for commercial use is $2,000. The reason I never consider using the QCPE is that once I happened to look at a list of prices for obtaining the software. It might be that the hundreds of dollars these programs seem to cost is due only to distribution fees, but the simple fact is that I can't afford it. From my point of view, there is no QCPE. That's for rich folks. I understand that the QCPE could not afford itself if it did not charge these fees, but from where I sit the net effect is the same. > Might I make a plea - STOP USING MOPAC 7 !!! It wastes your time and > time is valuable - if you want to use MOPAC, then get a copy of MOPAC 93 > from QCPE. If you find any bugs in that, then let me know, and I'll > be happy to repond. If MOPAC 93 is truly free in the sense I alluded to above, this is an easy request to honor. Speaking as someone whose time has a current market value of zero, I'll go with the software that is truly free, no matter what might be wrong with it, particularly if it comes with source code. At least that way, an interested user community can maintain it. Allan Adler adler@pulsar.cs.wku.edu From ragno@serifos.caspur.it Wed Dec 18 03:10:23 1996 Received: from mail.caspur.it for ragno@serifos.caspur.it by www.ccl.net (8.8.3/950822.1) id CAA21903; Wed, 18 Dec 1996 02:54:11 -0500 (EST) Received: from serifos.caspur.it (serifos.caspur.it [193.204.5.7]) by mail.caspur.it (8.8.2/8.7.3) with ESMTP id IAA27306 for ; Wed, 18 Dec 1996 08:53:57 +0100 Received: from localhost (ragno@localhost) by serifos.caspur.it (8.8.2/8.8.2) with SMTP id IAA13828 for ; Wed, 18 Dec 1996 08:54:32 +0100 (MET) Date: Wed, 18 Dec 1996 08:54:32 +0100 (MET) From: Gianluca Sbardella To: chemistry@www.ccl.net Subject: NMR prediction Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues, I'm looking for a good program (freeware) for the prediction of NMR spectra of given structures.Can anybody help me? Any reference (ftp sites or eveything else..) would be appreciated. Thank you a lot in advance, Gianluca Sbardella *************************************************************** * * * Dr. Gianluca Sbardella E-mail: ragno@kea.caspur.it * * Dip. Studi Farmaceutici ragno@serifos.caspur.it * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * * !!The electronic address is going to be changed into!! * * * * -->r.ragno@caspur.it<-- * * * *************************************************************** From ccl@www.ccl.net Wed Dec 18 12:10:29 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA24796; Wed, 18 Dec 1996 11:12:10 -0500 (EST) Received: from saturn.kent.edu for raeker@saturn.kent.edu by bedrock.ccl.net (8.8.3/950822.1) id LAA16821; Wed, 18 Dec 1996 11:12:08 -0500 (EST) Received: by saturn.kent.edu (AIX 4.1/UCB 5.64/4.03) id AA20800; Wed, 18 Dec 1996 11:00:23 -0500 Date: Wed, 18 Dec 1996 11:00:23 -0500 (EST) From: "Todd J. Raeker" To: CCL Subject: CCL: Sample OpenGL code for Molecular Display. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Graphics Programmers, Does anyone have sample OpenGL code for 3D display of molecules (stick, ball and stick, or CPK) that they would be willing to share. I am working on a GUI for some of my programs and would like to include display of molecules and density surfaces. I can do the coding myself but it would take some of my very precious time I have little to spare these days. Thanks for any help. Regards. Todd. Dr. Todd J. Raeker Department of Chemistry Theoretical Chemistry Group Kent State University raeker@saturn.kent.edu Kent, OH 44242-0001 http://www.saturn.kent.edu/Raeker Phone (216)-672-2986 From akhavr@compchem.kiev.ua Thu Dec 19 10:10:41 1996 Received: from pegas.carrier.kiev.ua for akhavr@compchem.kiev.ua by www.ccl.net (8.8.3/950822.1) id KAA02464; Thu, 19 Dec 1996 10:03:31 -0500 (EST) Received: from sivka.carrier.kiev.ua (root@sivka.carrier.kiev.ua [193.193.193.101]) by pegas.carrier.kiev.ua (8.8.2-MVC-281096/8.Who.Cares/Open) with ESMTP id RAA02793; Thu, 19 Dec 1996 17:02:24 +0200 (EET) Received: (from uucp@localhost) by sivka.carrier.kiev.ua (Sendmail 8.who.cares/1) with UUCP id RAA00588; Thu, 19 Dec 1996 17:02:15 +0200 (EET) Received: from netmaster (akhavr@loopback [127.0.0.1]) by netmaster.compchem.kiev.ua (8.8.2/8.6.9) with SMTP id QAA04269; Thu, 19 Dec 1996 16:54:56 +0200 Sender: akhavr@compchem.kiev.ua Message-ID: <32B9573A.2FDAD57A@compchem.kiev.ua> Date: Thu, 19 Dec 1996 16:54:50 +0200 From: Andrey V Khavryutchenko Organization: Computational Chemistry Group X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.23 i486) MIME-Version: 1.0 To: "James J. P. Stewart" CC: CHEMISTRY@www.ccl.net Subject: Re: MOPAC 7 and MOPAC 93 References: <199612161535.IAA12855@cougar.iti2.net> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit James J. P. Stewart wrote: > > Recently there have been several messages regarding possible > errors in MOPAC 7. These errors were revealed at run-time. > > I would like to reiterate: MOPAC 7 is NOT intended for production > work. It should NOT be used by users. It is intended to be a > public-domain source of code for program developers. > Due to this statement, I've got the question. What is the copyright status of MOPAC7. Or more preciselly, where can I use its code? As it is stated in the beginning of aababc.f: C C Notice of Public Domain nature of this Program C C 'This computer program is a work of the United States C Government and as such is not subject to protection by C copyright (17 U.S.C. # 105.) Any person who fraudulently C places a copyright notice or does any other act contrary C to the provisions of 17 U.S. Code 506(c) shall be subject C to the penalties provided therein. This notice shall not C be altered or removed from this software and is to be on C all reproductions.' C Does this means I can use this code anywhere I want? Can I sell it or the code, derived for it? Or, possibly, only use it for non-commercial purposes? Any hint will be helpfull. > There are about 300 to 400 known errors in MOPAC 7. The errors that > users have reported are known bugs. > Are they listed somewhere for public access? > Many users have asked for bug-fixes for MOPAC 7. These requests will not > be honored. MOPAC 7 is not supported code. If users elect to use > a program that is known to be buggy, and which is not supported, then > user beware - a lot of time has been unecessarily wasted by using MOPAC 7. > Please, respond directly to me (akhavr@compchem.kiev.ua). If there will be requests, I will post the summary. Thanks. SY -- Andrey V Khavryutchenko akhavr@compchem.kiev.ua Interests: Computational Chemistry, OOA&OOP, The Net From ccl@www.ccl.net Thu Dec 19 22:10:47 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id VAA13908; Thu, 19 Dec 1996 21:22:08 -0500 (EST) Received: from enws05.cagd.eas.asu.edu for farin@enws05.cagd.eas.asu.edu by bedrock.ccl.net (8.8.3/950822.1) id VAA23132; Thu, 19 Dec 1996 21:22:04 -0500 (EST) Received: (from farin@localhost) by enws05.cagd.eas.asu.edu (8.6.10/8.6.9) id TAA15435 for chemistry@ccl.net; Thu, 19 Dec 1996 19:39:39 -0700 Date: Thu, 19 Dec 1996 19:39:39 -0700 From: Gerald Farin Message-Id: <199612200239.TAA15435@enws05.cagd.eas.asu.edu> To: chemistry@ccl.net ******************************************* * * * WORKSHOP ANNOUNCEMENT * * * * Voronoi Diagrams, * * Triangulations, * * Splines * * * * Arizona State University * * Tempe, Arizona * * Feb. 19-21, 1997 * * * ******************************************* A three day Workshop will be held in Tempe, AZ (Arizona State University) on February 19-21, 1997. The workshop goals are to bring together researchers and practitioners of Voronoi diagrams, Delaunay triangulations, and multivariate splines from various scientific fields including biology, chemistry, physics, medicine, together with computational scientists and engineers in the areas of combinatorial geometry, computer-aided geometric design, computational algebraic geometry, computer graphics, data visualization, image processing and mesh generation. The diversity of attendees should generate several exciting cross-disciplinary results, and should also help researchers in finding new collaborative opportunities. This is the first attempt at bringing together such a variety of researchers and thus constitutes a unique interdisciplinary effort. The Workshop shall be limited to 50 participants. The Workshop structure will be to hold talks on the main topic areas. The main emphasis is placed on the computational aspects of geometric problems that arise in the generation and manipulation of Voronoi diagrams, and its dual, and in spline formulations over these spatial subdivisions.Research contributions ranging from theoretical results in algorithm design, sequential or parallel, to application research practices and experiences in the above-mentioned areas are welcome. Admissions to the workshop may be made both by potential speakers and non-speaking attendees. Potential speakers will be given a preference. A limited number of speakers will be selected from the submitted. Attendees are expected to be present for the entire Workshop and to actively contribute. Persons desiring to talk at the Workshop should submit a talk abstract (1 page) and a bio (1/2 page) electronically to Gerald Farin at the email address (farin@asu.edu) and making the email subject "Admission to Voronoi Workshop." The talk abstract should focus on research issues in one of the workshop sub-topics. Since the Workshop will be limited to a maximum of 50 persons, we will select attendees based on the applicability of the proposed talk and background in the field. Again, it is not necessary to offer to give a talk to attend the Workshop, but potential speakers will have priority for attending. Workshop talks should focus on research at a high level, i.e. current research) and future research issues. We estimate twenty-five minutes per selected talk. We expect to have NSF funds for this workshop to support junior researchers. If you need such assistance, please indicate. Organizing committee: C. Bajaj bajaj@cs.purdue.edu H. Edelsbrunner edels@macchiato.cs.uiuc.edu G. Farin farin@asu.edu Workshop Site Information Place: Arizona State University (ASU), Tempe, AZ Dates: Feb 19-21, 1997 Registration Fee: $75. Admission: By application per above Application for Admission due date: Jan. 7, 1997 Notification Date for Attendees: Jan. 15, 1997 Hotel Information: Rooms have been reserved at a hotel near the ASU Campus. This information will be provided to those accepted to the Workshop Travel Information: ASU, in Tempe, AZ, is a short drive/cab ride from the Phoenix airport. Tentative Program Workshop location: ASU Computing Commons Auditorium Wednesday 2-19 {} 10:00 Opening remarks: R. Barnhill (ASU VP Research)\\ 10:15 Welcome and logistics: G. Farin\\ 10:30 - 12:00 presentations\\ 12:00 - 1:30 lunch (Memorial Union)\\ 1:30 - 3:00 presentations\\ 3:00 3:30 coffee break\\ 3:30-5:00 presentations\\ 7:00 - 9:00 Reception (University Club) Thursday 2-20 {} 8:30 - 10:0 presentations\\ 10:00 - 10:30 coffee break\\ 10:30 - 12:00 presentations\\ 12:00 - 1:30 lunch (Memorial Union)\\ 1:30 - 3:00 presentations\\ Friday 2-21 {} 8:30 - 10:0 presentations\\ 10:00 - 10:30 coffee break\\ 10:30 - 12:00 presentations\\ 12:00 - 1:30 lunch (Memorial Union)\\ 1:30 - 3:00 presentations\\ All presentations will be 25 min + 5 min for discussions (tentative). The Computing Commons Auditorium provides state of the art presentation equipment. From ccl@www.ccl.net Fri Dec 20 01:10:50 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id AAA14590; Fri, 20 Dec 1996 00:34:01 -0500 (EST) Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by bedrock.ccl.net (8.8.3/950822.1) id AAA24427; Fri, 20 Dec 1996 00:33:58 -0500 (EST) Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.8.3/8.8.0) with SMTP id NAA18214 for ; Fri, 20 Dec 1996 13:33:52 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA06113; Fri, 20 Dec 1996 15:57:17 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9612200533.AA02639@pack.crystal.uwa.edu.au> Subject: Thank you for replies! To: CHEMISTRY@ccl.net Date: Fri, 20 Dec 96 13:33:41 WST Mailer: Elm [revision: 70.85] Dear Netters, Thanks you very much for your replies to my question regarding the space group of Ca(H2PO4)2.H2O, for those you are interested the space group is : P1. Thanks and Merry Christmas to All. magda From ccl@www.ccl.net Fri Dec 20 08:10:54 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA19926; Fri, 20 Dec 1996 08:02:52 -0500 (EST) Received: from chemistry.leeds.ac.uk for darrena@chem.leeds.ac.uk by bedrock.ccl.net (8.8.3/950822.1) id IAA27272; Fri, 20 Dec 1996 08:02:49 -0500 (EST) Received: from [129.11.12.108] (chmmac30.leeds.ac.uk [129.11.12.108]) by chemistry.leeds.ac.uk (8.6.10/8.6.11) with ESMTP id LAA28427 for ; Fri, 20 Dec 1996 11:34:28 GMT Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 20 Dec 1996 11:33:39 +0000 To: chemistry@ccl.net From: Darren Andrews Subject: GAMESS $VEC files Dear CCL, I am trying to get MOREAD to work in GAMESS US. The manual says precious little about it, but basically a $VEC file needs to be punched. When I run the job, all the temporary files are erased from the scratch space. The only other files are .dat and the output from the job, neither of which seem to have anything to do qith $VEC or MOREAD. Which output files do I need and how do I use them? Cheers. Darren Andrews. University of Leeds, School of Chemistry, Leeds. LS2 9JT. England. Darren.Andrews@man.ac.uk Tel: 0113 233 6549. Fax: 0113 233 6565.