From monteil@univ-angers.fr Tue Dec 6 11:18:10 1994 Received: from babinet.Univ-Angers.Fr for monteil@univ-angers.fr by www.ccl.net (8.6.9/930601.1506) id LAA02197; Tue, 6 Dec 1994 11:06:06 -0500 Message-Id: <199412061606.LAA02197@www.ccl.net> Received: from [193.49.163.22] by babinet.Univ-Angers.Fr with SMTP (1.37.109.4/16.2) id AA13133; Tue, 6 Dec 94 17:05:20 GMT Date: Tue, 6 Dec 1994 17:04:57 +0000 To: chemistry@ccl.net From: monteil@univ-angers.fr (Andre Monteil) X-Sender: monteil@babinet Subject: Ln3+ and water Dear Netters, I am looking for references about Lanthanide ions and water interaction. Specially I need Lennard-Jones parameters for MD simulation. Thanks in advance. \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ \ / \ Andre MONTEIL /|| / \ Laboratoire POMA \/ || / \ Universite d'Angers /\ || / \ 2, bd Lavoisier | |/ /|| / / \ 49045 ANGERS Cedex |__|__/ ||/ / \ / \ monteil@univ-angers.fr / \ Allo : 41 73 53 61 / \ Fax : 41 73 53 52 / \ / /////////////////////////////////////////////////////////////////// From walterse@mis.fuhscms.edu Tue Dec 6 14:17:47 1994 Received: from mis.fuhscms.edu for walterse@mis.fuhscms.edu by www.ccl.net (8.6.9/930601.1506) id NAA05761; Tue, 6 Dec 1994 13:38:53 -0500 Message-Id: <199412061838.NAA05761@www.ccl.net> Subject: Summary of replies on NAD and hydride transfer To: chemistry@ccl.net Date: Tue, 6 Dec 1994 12:46:08 -0600 (CST) From: "Dr. D.Eric Walters" X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Content-Length: 5248 Following is a summary of replies to last week's question about hydride transfer. > > Is anyone aware of information on transition state geometry for hydride > transfer to the nicotinamide ring of NAD? I will appreciate any > theoretical and/or experimental info you can provide. Thanks! > > Eric Walters > -------------------------- Eric, I do not have a specific reference, but there was some work done in this area by Houk and Wu (probably published in JOC). I think I saw something in 1993, but I know they were working on this as early as 1989. Regards, Susan Gustafson, Ph.D. UniChem Support Specialist Cray Research, Inc. ----------------- I don't know if the specific system of a pyridinium structure receiving a Hydride moiety from something like methanol (i.e. Pyridinium + methanol => Dihydropyridine + formaldehyde) has been theoretically studied. Orlando Tapia in Sweden had use a smaller prototype, a cyclopropenium cation + hydride donor and published something in JACS about 3-4 years ago. I don't have the reference. I seem to remember larger systems being dealt with in 1-2 papers in THEOCHEM in the last couple of years. Generally, however, hydride transfer reactions have not been broadly dealt with in ab initio theoretical chemistry. The hydride aspect forces one to use a diffuse basis set (H(-) itself is not even stable at the SCF level for any basis set, correlation is required to approach the known electron affinity of H atom around 0.7 eV). Therefore any credible ab intio calculation will probably be done using a 6-31++G* basis or larger, this preventing any very large systems from being treated. I, myself, in a project with a Hungarian group, looked at some hydride transfers related to a biologically related reaction of reductive amination resulting from the reaction of formaldehyde with ammonia, alkyl amines or free amino groups on amino acids. Reductive amination is a standard reaction discussed in organic text books (e.g. H2C=O + NH3 => H2C(-NH2)-OH => H2C=NH; followed by protonated H2C=NH reacting with H2C(-NH2)-OH giving CH3NH2). This is currently unpublished but the reaction is easy, i.e. activation energies are not large (less that about 15 kcal/mol) for reactions which are nearly isoenergetic. With regard to a calculation of full model of DPNH, in a solvent system, this is technically out of range in ab initio calculations but a program like AMSOL could handle it semiempirically. Cramer and Trular (see Journal of Computer Aided Design, 6 (1992) 629-666) treat proton transfers from pyridinium, Their AMSOL program, new version, could generate the transition states as optimized in the solvent cavity. In earlier versions of the program, the optimizations are slow, but technically possible now. In fact, I would advise any ab initio calculation to be preceded by a semiempirical study first. The resulting semiempirical transition states would likely be close to the ab inito ones, although the formers energies are not too reliable. Doing ab initio calculations using a continum solvent model is a formidable task since the ab intio programs capable of doing so are not being generally distributed yet. Although massively parallel ab initio programs capable of handeling such a calculation are now being developed, I'd say we are 1-3 years away from seeing very many calculations coming out of these newly developing technology. The AMSOL program is available thorugh QCPE or commercially available as included in AMPAC 5 or SPARTAN. The latter does both ab initio and semiempirical calculations but has a solvent model only in the case of the latter. regards E. M. Evleth Dynamique des Intereactions Moleculaires. Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75240 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home),FAX 33-1-44-27-41-17 (lab) -------------------------- I am not sure whether you are interested in the following: JACS, 113, 2353 (1991); JOC, 58, 2043 (1993). These are article by K. Houk and Y-D Wu. I think they have a more recent article on this area. Ida ------------------------------ Eric, I am doing calculations on the reaction profile in malate dehydrogenase that has both proton and hydride tranfer reactions. The hydride reaction is from malate to the nicotinamide of NAD. We use a combined AM1 semiempirical/CHARMM MM Hamiltonian that I have developed. We calculated the entire reaction profile for this system, which includes transition state geometries. Maybe some of our results would be useful for you?? Paul Bash Argonne National Laboratory Bldg 202/A349 9700 S. Cass Avenue Argonne, IL. 60439 bash@mcs.anl.gov Phone: 708-252-8631 (work) Phone: 312-642-3029 (home) I often work at home. Fax: 708-252-5517 ---------------------------------------- Thanks to all who replied! Eric * D. Eric Walters, Ph.D., Associate Professor, Biological Chemistry * Finch University of Health Sciences/The Chicago Medical School * 3333 Green Bay Road, North Chicago, IL 60064 * ph 708-578-3000, x-498;fax 708-578-3240; email: walterse@mis.fuhscms.edu * "A man would do nothing if he waited until he could do it so well that * no one would find fault with what he had done." --Cardinal Newman From walterse@mis.fuhscms.edu Tue Dec 6 15:17:48 1994 Received: from mis.fuhscms.edu for walterse@mis.fuhscms.edu by www.ccl.net (8.6.9/930601.1506) id OAA07251; Tue, 6 Dec 1994 14:39:14 -0500 Message-Id: <199412061939.OAA07251@www.ccl.net> Subject: calculating heat of fusion? To: chemistry@ccl.net Date: Tue, 6 Dec 1994 13:46:30 -0600 (CST) From: "Dr. D.Eric Walters" X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit Content-Length: 655 Chemistry-netters: Are there methods for calculating heat of fusion (crystal melting) for different crystal forms of small organic compounds? Thanks in advance for your help. As always, I will summarize all interesting replies. Best regards, Eric * D. Eric Walters, Ph.D., Associate Professor, Biological Chemistry * Finch University of Health Sciences/The Chicago Medical School * 3333 Green Bay Road, North Chicago, IL 60064 * ph 708-578-3000, x-498;fax 708-578-3240; email: walterse@mis.fuhscms.edu * "A man would do nothing if he waited until he could do it so well that * no one would find fault with what he had done." --Cardinal Newman From 21NBCJ@NPD.UFPE.BR Tue Dec 6 15:20:47 1994 Received: from npd1.npd.ufpe.br for 21NBCJ@NPD.UFPE.BR by www.ccl.net (8.6.9/930601.1506) id OAA07747; Tue, 6 Dec 1994 14:54:18 -0500 Received: from NPD.UFPE.BR by NPD.UFPE.BR (PMDF V4.2-11 #6339) id <01HKBWDJ7YX08WZZ2U@NPD.UFPE.BR>; Tue, 6 Dec 1994 16:53:57 -0300 Date: Tue, 06 Dec 1994 16:53:57 -0300 From: Nivan Bezerra <21NBCJ@NPD.UFPE.BR> Subject: Looking for ATOMCI from Clementi's group ! To: chemistry@ccl.net Message-id: <01HKBWDJ7YX28WZZ2U@NPD.UFPE.BR> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, I would like to have a program which will compute atomic CI wavefunctions using Slater type orbitals. I have been told that ATOMCI from Clementi's group does exactly that. Could anyone tell me where and how to get a copy of it? Thank you very much in advance for your attention. Nivan ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Nivan Bezerra da Costa Junior Fone: (081) 271-8440 Universidade Federal de Pernambuco Fax: (081) 271-8442 Centro de Ciencias Exatas e da natureza Departamento de Quimica Fundamental E-mail: Cidade Universitaria HEPNET: NPD1(47909)::21nbcj 50739 - Recife - PE INTERNET: nivan@vaxdqf.ufpe.br 21nbcj@npd1.ufpe.br ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From raman@bioc01.uthscsa.edu Tue Dec 6 15:22:06 1994 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.9/930601.1506) id OAA07765; Tue, 6 Dec 1994 14:55:56 -0500 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Tue, 6 Dec 1994 13:57:37 -0600 (CST) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA02476; Tue, 6 Dec 94 13:55:57 CST From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9412061955.AA02476@bioc01.uthscsa.edu> Subject: Re: CCL:BRUGEL package To: rlm1003@cus.cam.ac.uk (R.L. Mancera) Date: Tue, 6 Dec 1994 13:55:53 -0600 (CST) Cc: chemistry@ccl.net In-Reply-To: from "R.L. Mancera" at Dec 2, 94 02:49:00 pm X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1244 Ricardo: > I would like to get hold of the BRUGEL simulation package, developed > in the Free University of Brussels by van Belle, Wodak and coworkers, but I > haven't been able to get any response from these people. Could anyone out > there tell me how to get this software and/or who to contact ? An e-mail > address would also be very helpful. Thank you in advance for your help. Shoshana Wodak at KUL Belgium can be reached at the following address: shosh@ucmb.ulb.ac.be I believe BRUGEL costs around US $5000. Cheers -raman -- C.S.Raman UNIX Programming & Administration SPARC & SGI Systems raman@bioc01.uthscsa.edu - INTERNET Department of Biochemistry raman@mintaka.chpc.utexas.edu - CHPC UTHSCSA c.raman@launchpad.unc.edu 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From mei@atlas.rc.m-kasei.co.jp Tue Dec 6 20:18:18 1994 Received: from frontier.m-kasei.co.jp for mei@atlas.rc.m-kasei.co.jp by www.ccl.net (8.6.9/930601.1506) id TAA12526; Tue, 6 Dec 1994 19:34:32 -0500 Received: from atlas.rc.m-kasei.co.jp (atlas.rc.m-kasei.co.jp [133.251.253.2]) by frontier.m-kasei.co.jp (8.6.8+2.4Wb/3.3Wb-m-kasei) with SMTP id JAA15319; Wed, 7 Dec 1994 09:31:48 +0900 Received: by atlas.rc.m-kasei.co.jp (4.1/6.4J.6) id AA18575; Wed, 7 Dec 94 09:29:20 JST From: mei@atlas.rc.m-kasei.co.jp (Akinori MURAKAMI) Message-Id: <9412070029.AA18575@atlas.rc.m-kasei.co.jp> To: Nivan Bezerra <21NBCJ@NPD.UFPE.BR> Cc: chemistry@ccl.net, mei@atlas.rc.m-kasei.co.jp Subject: Re: CCL:Looking for ATOMCI from Clementi's group ! In-Reply-To: Your message of Tue, 06 Dec 94 16:53:57 -0300. <01HKBWDJ7YX28WZZ2U@NPD.UFPE.BR> Date: Wed, 07 Dec 94 09:29:20 +0900 Dear Bezerra >> I would like to have a program which will compute atomic CI >> wavefunctions using Slater type orbitals. >> I have been told that ATOMCI from Clementi's group does exactly >> that. Could anyone tell me where and how to get a copy of it? ATOMCI was written by Prof. Fukashi SASAKI at Hokkaido University. It use symmetry group approach and recoupling technic. His address is following Department of Chemistry, Facaulty of Science, Hokkaido University Nishi 8, Kita 10, Kita-ku, Sapporo, 060, JAPAN Prof. Sasaki does is a bad correspondent. There is a possibility that you can not obtain reply. Does this help you ? AKinori Murakami Mitsubishi Chemical Corporation From R29CLOSE@ETSU.EAST-TENN-ST.EDU Tue Dec 6 22:17:52 1994 Received: from phem3 for R29CLOSE@ETSU.EAST-TENN-ST.EDU by www.ccl.net (8.6.9/930601.1506) id VAA14653; Tue, 6 Dec 1994 21:35:40 -0500 Received: from ETSU.EAST-TENN-ST.EDU (MAILER@ETSU) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HKC6FQLVKG94F1CO@phem3.acs.ohio-state.edu>; Tue, 6 Dec 1994 21:35:36 EDT Received: from ETSU.EAST-TENN-ST.EDU (NJE origin R29CLOSE@ETSU) by ETSU.EAST-TENN-ST.EDU (LMail V1.2a/1.8a) with BSMTP id 6008; Tue, 6 Dec 1994 20:24:58 -0500 Date: Tue, 06 Dec 1994 20:21:23 -0500 (EST) From: David Close Subject: Summary of MOPAC7 on a PC To: chemistry@ccl.net Message-id: <01HKC6FQLVKI94F1CO@phem3.acs.ohio-state.edu> Organization: East Tennessee State University Content-transfer-encoding: 7BIT ======================================================================= I sent the following message to CCL on Nov. 29, 1994, seeking help in using MOPAC on a Pentium. I have received a number of useful suggestions which are summarized below. Thanks to all. ======================================================================= ======================================================================= Original Message: ===================================================================== Date: Tue, 29 Nov 1994 14:38:11 -0500 (EST) From: David Close Subject: CCL:MOPAC on PC's To: chemistry@ccl.net Organization: East Tennessee State University Dear Netters: I would like to know if others have had success with MOPAC or AMPAC on a PC. I am trying to use Ivar Koppel's MOPAC 7.1 on my Gateway Pentium (P5-66). Ivar sent me the FORTRAN code which I compiled using Microsoft's Powerstation 32-bit compiler. The program executes, but gives results that differ from some of the popular tests examples. I need to know if others have had similar problems. Some users have mentioned the use of compilers from Microway or Lahey. I am wondering if this is important. Also it would help to know if Ivar's program has given reliable results in other situations. Then there is this Pentium division error that everyone is discussing. Can this influence MO calculations? Regards, Dave Close. ======================================================================== Reply from Ken Fountain about using the Lahey compiler. ======================================================================== Date: Tue, 29 Nov 94 15:01:33 CST From: "FOUNTAIN, KEN" To: Subject: Re: CCL:MOPAC on PC's In-Reply-To: In reply to your message of TUE 29 NOV 1994 03:38:11 CST I think it can. If you send me the code for MOPAC7.1 I can compile it with a Lahey compiler with a DX@66mHz chip and we can compare results. Ken Fountain Northeast Missouri State University Science Hall Kirksville, MO 63501 ======================================================================= Reply from Janusz Mrozek warning about MICROSOFTS POWERSTATION FTN compiler. ======================================================================= Return-Path: From: Organization: Faculty of Chemistry, UJ To: David Close Date: Wed, 30 Nov 1994 08:22:23 MET+2 Subject: Re: CCL:MOPAC on PC's Dear Dr. Close, Compiler is the thing that makes a real difference when moving from mainframe codes to the PC. In my opinion Microsoft should be legally forbidden to touch Fortran compilers. We are running for more than two years an OS/2 version of MOPAC 6.0 on our PC machines, and it reproduces the results from other machines to the very last digit, provided such a thing as reproducible AMPAC/MOPAC results do exist. We are using MICROWAY FTN compiler (an older version) and I think this is one of the best compilers I ever worked with. If you are interested in a running MOPAC 6.0 code you can ftp it as an anonymous user from: Trurl.ch.uj.edu.pl, directory is mopac6/os2. The MOPAC 7 code should be there in about the beginning of the year. Best regards, Janusz Mrozek ==================================================== Janusz Mrozek, Department of Theoretical Chemistry & Department of Computational Methods in Chemistry Faculty of Chemistry, Jagiellonian University 3 R. Ingardena St. 30-060 Cracow, Poland ======================================================================== Reply from Ivar Koppel about various compliers used on MOPAC7 ======================================================================== 30 Nov 1994 11:20:43 UTC+0100 Date: Wed, 30 Nov 1994 11:20:43 UTC+0100 From: Ivar Koppel Subject: mopac That should be a lot of time ago when I posted you that Mopac.. Can you remember me some details? I think you got the sources from tera.chem.ut.ee. Some months ago somebody posted note on CCL that mopac 7 contains some bugs, and I fixed those, but at the very beginning there were unmodified sources at tera. What compiler are you using? I have compiled the code on both using MS Powerstation Fortran 1.0 and f2c+gcc combination, the results differ a bit. (sometimes Powerstation version did 1 more iteration cycle (on large molecule) than the gcc compiled version, but differencis on final heat of formation were less than 0.000xx Kcal/mol. Right now I m using the same sources on Linux, gcc+f2c , and results are fine. The only problem detected so far that in eigenvector following calculation the calculation aborts sometimes, giving message "CONSULT PROGRAMMER, etc". But I haven't noticed incorrect results. At present time I'm working in Madrid, so perhaps you can use my E-mail address here to send some more details. For verification you can use mopac6 from www.ccl.net, directory should be /pub/chemistry/software/dos/mopac_for_dos or something I haven't got any complaints for that program. The sources for mopac7 are also available at solaris.ims.ac.jp , but I think they are unmodified. To compile them under dos you must comment the DATE and TIME calls, I think in SECOND.F Best regards, Ivar ======================================================================= Reply from Klaus-Peter Gulden. Note: I have had problems contacting him. All my messages at the address given have come bouncing back. ======================================================================= Return-Path: Date: Wed, 30 Nov 1994 16:19:27 +0100 (MET) From: Klaus-Peter Gulden Subject: Re: CCL:MOPAC on PC's I've ported MOPAC6.0 on Linux! I don't know whether this seems to be an appropriate solution for you. All test files have been successfully calulated. It's compiled with the f2c converter and subsequent gcc compilation. Only minor changes were neccessary to make the program run on a LinuX-platform. You don't mention your operating system, but if you are interested I would like to give either the sources or the executables. > mentioned the use of compilers from Microway or Leahey. I am wondering > if this is important. Also it would help to know if Ivar's program has > given reliable results in other situations. Then there is this Pentium > division error that everyone is discussing. Can this influence MO > calculations? Are the sources to MOPAC7.1 free to the public? In this case you can give the FORTRAN-files and I try to port it on LinuX. So after that we can see whether the numerical problems are due to the PENTIUM-division bug or due to the Microsoft SUPER POWER HYPER ..... (and so on) Compiler (or what do the comercials say?). ok, see you and bye Klaus-Peter ------------------------------------------------------------------------ | Klaus-Peter Gulden | Institut fuer Org. Chemie, Universitaet Wuerzburg | | Am Hubland | mail : gulden@chemie.uni-stuttgart.de | | D-97074 Wuerzburg | voice : (0049)-(0)-931-888-4750 | | Germany | fax : (0049)-(0)-931-888-4750 | ------------------------------------------------------------------------ ======================================================================= Reply from S. Shapiro reporting similar problems with MOPAC 6. ======================================================================= Return-Path: Date: Wed, 30 Nov 1994 16:32:25 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Subject: MOPAC 7 for PC Dear Prof. Dr. Close; Thank you for replying so promptly to my request for contact. I have been using a PC version of MOPAC 6.0, and wished to "upgrade" to MOPAC 7. I obtained the FORTRAN files from Prof. Dr. Koppel, but was unable to compile it into a PC-executable form. I then sent it to colleagues in Belgium and Israel, and apparently they haven't been able to compile it, either. The issue rested at that stage until I saw your posting in CCL. Under these circumstances, I should be very grateful if you would send me a unencoded zipped version of your working version of MOPAC 7 compiled for execution on a PC fitted with MS-DOS 6.22. If you wish, I can send you a copy of my version of MOPAC 6.0, which I _know_ works properly, and then we can compare notes Please note that my server will store very large files for me until I elect to download them. By the eay, have you ever made a stab at trying to compile the latest version of MOPAC, viz. MOPAC93, on a DOS machine? Do you know just what are the differences between the capabilities of MOPAC 6.0, MOPAC 7, and MOPAC93? I would also be very interested in learning of other responses that you may receive to your CCL posting. Thank you for your time. I look forward to hearing from you in the near future. Your sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich, Switzerland ======================================================================= Most helpful reply from Rainer Koch offering to help check some of my poor results. ======================================================================= From: Rainer Koch Message-Id: <199412010732.IAA12207@cnve.rz.uni-jena.de> Subject: Re: CCL:MOPAC on PC's To: R29CLOSE@ETSU.EAST-TENN-ST.EDU (David Close) Date: Thu, 1 Dec 94 8:32:48 MEZ Would you be so kind to send me some of your faulty results? I have done a port of MOPAC 93 to PC`s some time ago using Powerstation. It would be therefore interesting to see whether it is a problem of a) MOPAC 7 (Ivar`s or the original code) b) Pentium FDIV c) FORTRAN Powerstation. Rainer Koch ****************************************************************************** * Rainer Koch * * Institut fuer Organische und Makromolekulare Chemie * * Universitaet Jena * * Humboldtstr. 10 * * 07743 Jena * * Germany * * * * E-mail: cri@rz.uni-jena.de * * E-mail: koch@organik.uni-erlangen.de * * Fax: 0049/0-3641-6-35600 * ****************************************************************************** From: Rainer Koch Message-Id: <199412020855.JAA05080@cnve.rz.uni-jena.de> Subject: MOPAC x/PC To: R29CLOSE@ETSU.EAST-TENN-ST.EDU (David Close) Date: Fri, 2 Dec 94 9:55:08 MEZ Dear Dave, Anyway, if you are interested in source code and/or executables for a variety of compilers, just ask us :-) we (my collegue Bernd Wiedel and myself) have ported MOPAC 6 to PC`s back in 1991 using Mircoway Fortran and a Phar Lap DOS-Extender (published at QCPE as QCMP 113). Other versions for Microsoft Powerstation (Fortran) and the gcc compiler exist as well as versions of MOPAC 7 and MOPAC 93. With these programs you can run MOPAC in a DOS box under Windows even in the background. There is no need to change to Linux unless you want to. Hope this will be of some help. Best regards, Rainer. ************************************************************************** ========================================================================= NOTE: I have had several more exchanges with Rainer (exchanging test outputs. Rainer is convinced that the problems I am having are mot very significant, and that indeed my version of MOPAC 7 is ok. He has suggested a number of things to try (which I will do as soon as possible. ======================================================================== More from Ivar Koppel after I wrote him. ======================================================================== Return-Path: I used mopac 7.1 with powerstation for calculating heats of formation, and the results are the same that of mopac 6 on convex or VAX. Maybe on case when molecule converges badly the mopac 7 was better. f2c+gcc means using fortran to C translator and GNU C compiler from Open Software Foundation. Linux is a free Unix clone, it has now Watcom fortran but I have used the free fortran to C and gnu C combination, the penalty is told to be 10% perfomance increase. BTW, I have never carried out reaction path calculations using mopac 7 so I dont know how it works. The "porting" of mopac 7 to DOS means that I commented some lines in SECOND.F and somewhere where the DATE call is made, otherwise its the standard code for sun. I got it from solaris.ims.ak.jp, and as I found out that only a few people know that mopac 7 is freely available I compiled it and said that such thing is available. By the way, J.Stewart is always offically saing that mopac 93 is the right thing for production work :-). Ok, enough of jokes, I m myself very much interested in finding out what is the problem with mopac 7. Best regards, ======================================================================== Reply from Wally Reiher expressing similar problems getting MOPAC to work on a PC. ======================================================================== From: wallyr@netcom.com (Walter E. Reiher III) Message-Id: <199412022021.MAA18168@netcom11.netcom.com> Subject: Re: CCL:MOPAC on PC's To: R29CLOSE@ETSU.EAST-TENN-ST.EDU (David Close) Date: Fri, 2 Dec 1994 12:21:02 -0800 (PST) David, I have been struggling to port MOPAC93 to Windows NT and DOS (with a DOS extender, of course) using the Watcom compiler and having absolutely no luck. I have gone through all kinds of contortions trying to figure out why the program returns results which differ substantially from the results I obtained with the same code on an SGI. In some cases, minimizations which converge on the SGI don't on the Pentium. I have also been struggling with Watcom techincal support on this one and am not pleased with their response so far, but I haven't yet given up on them. After this experience, I was considering purchasing MS FORTRAN PowerStation, but after reading your post, I'm not so sure. At least the PowerStation demo compiler I got compiled the program on the first try, which is more than I could do with the Watcom compiler--I just can't figure out how to link it with the Microsoft linker. Do you have a linker script you can share with me? I am very interested in hearing your experiences with this--I'd appreciate seeing your summary of responses. I'd be happy to share more details with you if I can be of any help. Wally ======================================================================== Walter E. Reiher III, Ph.D. WallyR@netcom.com Consultant in Computational Chemistry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378 ======================================================================== SUMMARY: ======================================================================== That's the summary so far. I obviously have a lot of follow up work to do. Some have suggested switching to OS/2. OS/2 WARP is available for ca. $75. but must be used with Windows NT. After New Year there is supposed to be a complete operating system from IBM that doesn't depend on Windows. Others have suggested MICROWAY's FTN compiler. They cost $695. for the 486 version and $995. for the Pentium version. That's a lot of money to spend for something the may or may represent an improvement. Several people suggested LINUX, but Rainer Koch says this is not necessary. In reading the above messages it appears that other are having pro- blems with getting MOPAC to work on a PC. I am going to continue testing the version I have, and they I will summarize the results. Thanks again. David Close ========================================================================