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